GENERAL INFO

Title: /vacuum/metal_frag cro3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.643686687 Eh
Zero-point correction 0.009521 Eh
Thermal correction to Energy 0.013596 Eh
Thermal correction to Enthalpy 0.014541 Eh
Thermal correction to Gibbs Free Energy -0.017871 Eh
Sum of electronic and zero-point Energies -312.634165 Eh
Sum of electronic and thermal Energies -312.630090 Eh
Sum of electronic and thermal Enthalpies -312.629146 Eh
Sum of electronic and thermal Free Energies -312.661558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -3.1344 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2746 -35.2737 -26.1447 0.0000 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License