GENERAL INFO

Title: cro3-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2CrO3
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -313.846040444 Eh
Zero-point correction 0.020111 Eh
Thermal correction to Energy 0.024638 Eh
Thermal correction to Enthalpy 0.025583 Eh
Thermal correction to Gibbs Free Energy -0.007865 Eh
Sum of electronic and zero-point Energies -313.825930 Eh
Sum of electronic and thermal Energies -313.821402 Eh
Sum of electronic and thermal Enthalpies -313.820458 Eh
Sum of electronic and thermal Free Energies -313.853906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9258 0.2122 0.0010 4.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0903 -38.5330 -38.4635 0.3983 0.0017 0.0005

Report data Creative Commons License
This HTML file Creative Commons License