GENERAL INFO

Title: /vacuum/complexes fenilmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 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: -561.613604427 Eh
Zero-point correction 0.100827 Eh
Thermal correction to Energy 0.109902 Eh
Thermal correction to Enthalpy 0.110846 Eh
Thermal correction to Gibbs Free Energy 0.064850 Eh
Sum of electronic and zero-point Energies -561.512778 Eh
Sum of electronic and thermal Energies -561.503702 Eh
Sum of electronic and thermal Enthalpies -561.502758 Eh
Sum of electronic and thermal Free Energies -561.548754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9845 -0.0001 -0.0206 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7757 -62.3441 -72.4183 -0.0006 0.1723 0.0000

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