GENERAL INFO

Title: /vacuum/complexes cocrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 Cr 1 O 6
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -581.983141660 Eh
Zero-point correction 0.133852 Eh
Thermal correction to Energy 0.149862 Eh
Thermal correction to Enthalpy 0.150807 Eh
Thermal correction to Gibbs Free Energy 0.092492 Eh
Sum of electronic and zero-point Energies -581.849290 Eh
Sum of electronic and thermal Energies -581.833279 Eh
Sum of electronic and thermal Enthalpies -581.832335 Eh
Sum of electronic and thermal Free Energies -581.890650 Eh

Spin

S^2

S**2 before annihilation = 2.0242

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3094 0.0129 0.0031 4.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8232 -17.4060 -20.3120 0.0038 0.0022 -0.2635

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