GENERAL INFO

Title: /vacuum/complexes h2owco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -710.339934553 Eh
Zero-point correction 0.065564 Eh
Thermal correction to Energy 0.080722 Eh
Thermal correction to Enthalpy 0.081667 Eh
Thermal correction to Gibbs Free Energy 0.020936 Eh
Sum of electronic and zero-point Energies -710.274370 Eh
Sum of electronic and thermal Energies -710.259212 Eh
Sum of electronic and thermal Enthalpies -710.258268 Eh
Sum of electronic and thermal Free Energies -710.318999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9428 -0.1963 -6.0283 6.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8061 -91.3764 -75.7396 -0.5120 4.1783 0.8860

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