GENERAL INFO

Title: /vacuum/complexes chch2cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cr 1 O 3
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -390.796506012 Eh
Zero-point correction 0.051342 Eh
Thermal correction to Energy 0.058239 Eh
Thermal correction to Enthalpy 0.059183 Eh
Thermal correction to Gibbs Free Energy 0.019987 Eh
Sum of electronic and zero-point Energies -390.745164 Eh
Sum of electronic and thermal Energies -390.738267 Eh
Sum of electronic and thermal Enthalpies -390.737323 Eh
Sum of electronic and thermal Free Energies -390.776519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 -2.8125 0.0000 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5277 -53.9035 -57.4778 1.9277 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License