GENERAL INFO

Title: /vacuum/complexes omeptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 O 1 P 1 Pt 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.747876775 Eh
Zero-point correction 0.066995 Eh
Thermal correction to Energy 0.074394 Eh
Thermal correction to Enthalpy 0.075339 Eh
Thermal correction to Gibbs Free Energy 0.032998 Eh
Sum of electronic and zero-point Energies -577.680882 Eh
Sum of electronic and thermal Energies -577.673482 Eh
Sum of electronic and thermal Enthalpies -577.672538 Eh
Sum of electronic and thermal Free Energies -577.714879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2277 1.2918 0.0001 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4590 -59.8902 -59.3532 -2.4735 -0.0008 -0.0002

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