GENERAL INFO

Title: /vacuum/complexes pme3wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 9 O 5 P 1 W 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1095.06627494 Eh
Zero-point correction 0.156088 Eh
Thermal correction to Energy 0.176287 Eh
Thermal correction to Enthalpy 0.177231 Eh
Thermal correction to Gibbs Free Energy 0.103413 Eh
Sum of electronic and zero-point Energies -1094.910187 Eh
Sum of electronic and thermal Energies -1094.889988 Eh
Sum of electronic and thermal Enthalpies -1094.889043 Eh
Sum of electronic and thermal Free Energies -1094.962862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1855 0.0428 0.1510 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1236 -120.0807 -120.0671 0.0987 0.3905 0.0047

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