GENERAL INFO

Title: /vacuum/complexes ph3wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 3 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: -977.078856864 Eh
Zero-point correction 0.068744 Eh
Thermal correction to Energy 0.084220 Eh
Thermal correction to Enthalpy 0.085164 Eh
Thermal correction to Gibbs Free Energy 0.021936 Eh
Sum of electronic and zero-point Energies -977.010113 Eh
Sum of electronic and thermal Energies -976.994637 Eh
Sum of electronic and thermal Enthalpies -976.993693 Eh
Sum of electronic and thermal Free Energies -977.056920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4784 -0.1077 -0.0055 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5790 -100.9630 -100.9577 -0.2171 -0.0136 0.0006

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