GENERAL INFO

Title: /vacuum/complexes ohwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 1 O 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.819533414 Eh
Zero-point correction 0.052236 Eh
Thermal correction to Energy 0.066807 Eh
Thermal correction to Enthalpy 0.067751 Eh
Thermal correction to Gibbs Free Energy 0.007844 Eh
Sum of electronic and zero-point Energies -709.767297 Eh
Sum of electronic and thermal Energies -709.752727 Eh
Sum of electronic and thermal Enthalpies -709.751783 Eh
Sum of electronic and thermal Free Energies -709.811689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 0.0062 0.5261 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5853 -103.1444 -109.4358 0.0081 -4.3437 -0.0311

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