GENERAL INFO

Title: /vacuum/complexes clcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 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: -773.057366756 Eh
Zero-point correction 0.011296 Eh
Thermal correction to Energy 0.016697 Eh
Thermal correction to Enthalpy 0.017641 Eh
Thermal correction to Gibbs Free Energy -0.018658 Eh
Sum of electronic and zero-point Energies -773.046070 Eh
Sum of electronic and thermal Energies -773.040670 Eh
Sum of electronic and thermal Enthalpies -773.039726 Eh
Sum of electronic and thermal Free Energies -773.076025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 0.0001 -0.0008 0.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3323 -53.7453 -53.7441 0.0000 -0.0016 0.0001

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