GENERAL INFO

Title: /vacuum/complexes cchmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Mn 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.677791119 Eh
Zero-point correction 0.029219 Eh
Thermal correction to Energy 0.035555 Eh
Thermal correction to Enthalpy 0.036500 Eh
Thermal correction to Gibbs Free Energy -0.001311 Eh
Sum of electronic and zero-point Energies -406.648572 Eh
Sum of electronic and thermal Energies -406.642236 Eh
Sum of electronic and thermal Enthalpies -406.641292 Eh
Sum of electronic and thermal Free Energies -406.679102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3553 0.0001 -0.0001 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1212 -44.9921 -44.9909 0.0003 -0.0014 0.0001

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