GENERAL INFO

Title: /vacuum/complexes hewco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 He 1 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: -636.794654452 Eh
Zero-point correction 0.042543 Eh
Thermal correction to Energy 0.056145 Eh
Thermal correction to Enthalpy 0.057089 Eh
Thermal correction to Gibbs Free Energy 0.000406 Eh
Sum of electronic and zero-point Energies -636.752111 Eh
Sum of electronic and thermal Energies -636.738509 Eh
Sum of electronic and thermal Enthalpies -636.737565 Eh
Sum of electronic and thermal Free Energies -636.794249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0002 -2.8897 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9300 -85.9294 -79.2820 0.0001 0.0039 0.0000

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