GENERAL INFO

Title: /vacuum/complexes h2wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 2 O 5 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: -635.083388777 Eh
Zero-point correction 0.057420 Eh
Thermal correction to Energy 0.070625 Eh
Thermal correction to Enthalpy 0.071569 Eh
Thermal correction to Gibbs Free Energy 0.015819 Eh
Sum of electronic and zero-point Energies -635.025969 Eh
Sum of electronic and thermal Energies -635.012764 Eh
Sum of electronic and thermal Enthalpies -635.011819 Eh
Sum of electronic and thermal Free Energies -635.067570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 -2.4011 2.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4467 -87.2718 -79.1038 0.0249 -0.0001 -0.0005

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