GENERAL INFO

Title: /vacuum/complexes comno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.911750109 Eh
Zero-point correction 0.018347 Eh
Thermal correction to Energy 0.024690 Eh
Thermal correction to Enthalpy 0.025634 Eh
Thermal correction to Gibbs Free Energy -0.012630 Eh
Sum of electronic and zero-point Energies -442.893404 Eh
Sum of electronic and thermal Energies -442.887060 Eh
Sum of electronic and thermal Enthalpies -442.886116 Eh
Sum of electronic and thermal Free Energies -442.924380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6574 0.0013 -0.0004 2.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8023 -37.0617 -37.0619 0.0035 -0.0009 0.0001

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