GENERAL INFO

Title: /vacuum/complexes ocro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -387.933165282 Eh
Zero-point correction 0.012200 Eh
Thermal correction to Energy 0.016977 Eh
Thermal correction to Enthalpy 0.017921 Eh
Thermal correction to Gibbs Free Energy -0.016289 Eh
Sum of electronic and zero-point Energies -387.920965 Eh
Sum of electronic and thermal Energies -387.916188 Eh
Sum of electronic and thermal Enthalpies -387.915244 Eh
Sum of electronic and thermal Free Energies -387.949454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0005 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8129 -55.8021 -55.7999 -0.0010 0.0000 0.0000

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