GENERAL INFO

Title: /vacuum/complexes ch3-cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -352.718372898 Eh
Zero-point correction 0.045847 Eh
Thermal correction to Energy 0.051961 Eh
Thermal correction to Enthalpy 0.052905 Eh
Thermal correction to Gibbs Free Energy 0.016107 Eh
Sum of electronic and zero-point Energies -352.672526 Eh
Sum of electronic and thermal Energies -352.666412 Eh
Sum of electronic and thermal Enthalpies -352.665468 Eh
Sum of electronic and thermal Free Energies -352.702266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2634 0.0000 -0.0003 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4578 -50.3944 -50.3910 0.0000 0.0011 0.0000

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