C 36 H 28 P 2
URI: http://quixote.ch.cam.ac.uk/content/compchem/spectra-dspace/to-8800_8899/to-8892/
N.B.: This data is automatically extracted, and may contain errors. Please report any problems in the issue tracker.
Source: http://hdl.handle.net/10042/to-8892
Authors
Henry S Rzepa
Calculation
- Package
- Gaussian 09 (EM64L-G09RevB.01)
- Method
- RB3LYP
- Basis Set
- 6-31G(d,p)
Molecule
- Formula
- C 36 H 28 P 2
- Point Group
- C1
- Electronic State
- 1-A
Calculated Properties
- Final Energy
- -2071.40781
- Convergence RMSD
- 2.02E-9
- Dipole
- present
- Multipole
- present
- Virtual Orbitals
- present
Execution Environment
- Hostname
- GINC-CX1-15-34-1
- Job name
- RZEPA
- Run Date
- 18-Jun-2011
Result files
Identifiers
- InChI:
- InChI=1S/C36H28P2/c1-5-17-29(18-6-1)37(30-19-7-2-8-20-30)35-27-15-13-25-33(35)34-26-14-16-28-36(34)38(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
- InChIKey:
- GRTJBNJOHNTQBO-UHFFFAOYSA-N [?]
