GENERAL INFO

Title: /vacuum/complexes fenilomemno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Mn 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.145270386 Eh
Zero-point correction 0.133674 Eh
Thermal correction to Energy 0.145292 Eh
Thermal correction to Enthalpy 0.146236 Eh
Thermal correction to Gibbs Free Energy 0.093620 Eh
Sum of electronic and zero-point Energies -676.011596 Eh
Sum of electronic and thermal Energies -675.999978 Eh
Sum of electronic and thermal Enthalpies -675.999034 Eh
Sum of electronic and thermal Free Energies -676.051651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6156 0.9812 -0.0362 5.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3063 -74.5844 -83.9858 6.0785 0.1404 -0.0061

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