GENERAL INFO

Title: /vacuum/complexes cocro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cr 1 O 4
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: -426.016527794 Eh
Zero-point correction 0.017774 Eh
Thermal correction to Energy 0.024275 Eh
Thermal correction to Enthalpy 0.025220 Eh
Thermal correction to Gibbs Free Energy -0.013582 Eh
Sum of electronic and zero-point Energies -425.998753 Eh
Sum of electronic and thermal Energies -425.992252 Eh
Sum of electronic and thermal Enthalpies -425.991308 Eh
Sum of electronic and thermal Free Energies -426.030110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0406 0.0000 0.0000 4.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9383 -45.9435 -45.9362 -0.0001 -0.0018 0.0000

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