GENERAL INFO

Title: /vacuum/complexes omecro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -427.960951458 Eh
Zero-point correction 0.051608 Eh
Thermal correction to Energy 0.058642 Eh
Thermal correction to Enthalpy 0.059586 Eh
Thermal correction to Gibbs Free Energy 0.019883 Eh
Sum of electronic and zero-point Energies -427.909344 Eh
Sum of electronic and thermal Energies -427.902310 Eh
Sum of electronic and thermal Enthalpies -427.901365 Eh
Sum of electronic and thermal Free Energies -427.941069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5079 -0.0824 -0.0001 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8523 -55.2330 -54.8099 0.1683 -0.0008 -0.0001

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