GENERAL INFO

Title: /vacuum/complexes pcl3wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 Cl 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: -2355.93378651 Eh
Zero-point correction 0.047004 Eh
Thermal correction to Energy 0.064989 Eh
Thermal correction to Enthalpy 0.065933 Eh
Thermal correction to Gibbs Free Energy -0.001773 Eh
Sum of electronic and zero-point Energies -2355.886782 Eh
Sum of electronic and thermal Energies -2355.868797 Eh
Sum of electronic and thermal Enthalpies -2355.867853 Eh
Sum of electronic and thermal Free Energies -2355.935559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5081 0.0149 -0.0893 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6885 -134.5903 -134.5803 -0.0163 0.1441 0.0022

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