GENERAL INFO

Title: /vacuum/complexes cchcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -389.554190322 Eh
Zero-point correction 0.028179 Eh
Thermal correction to Energy 0.034759 Eh
Thermal correction to Enthalpy 0.035703 Eh
Thermal correction to Gibbs Free Energy -0.002608 Eh
Sum of electronic and zero-point Energies -389.526011 Eh
Sum of electronic and thermal Energies -389.519431 Eh
Sum of electronic and thermal Enthalpies -389.518487 Eh
Sum of electronic and thermal Free Energies -389.556798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7498 -0.0001 0.0003 1.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7832 -54.3477 -54.3435 -0.0011 0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License