GENERAL INFO

Title: /vacuum/complexes icro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cr 1 I 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: -324.281330468 Eh
Zero-point correction 0.010712 Eh
Thermal correction to Energy 0.016488 Eh
Thermal correction to Enthalpy 0.017432 Eh
Thermal correction to Gibbs Free Energy -0.021397 Eh
Sum of electronic and zero-point Energies -324.270618 Eh
Sum of electronic and thermal Energies -324.264842 Eh
Sum of electronic and thermal Enthalpies -324.263898 Eh
Sum of electronic and thermal Free Energies -324.302728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8137 -0.0008 0.0000 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0528 -62.5554 -62.5538 -0.0008 0.0000 0.0000

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