GENERAL INFO

Title: /vacuum/complexes fmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 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: -429.801475913 Eh
Zero-point correction 0.013022 Eh
Thermal correction to Energy 0.017821 Eh
Thermal correction to Enthalpy 0.018766 Eh
Thermal correction to Gibbs Free Energy -0.015580 Eh
Sum of electronic and zero-point Energies -429.788453 Eh
Sum of electronic and thermal Energies -429.783655 Eh
Sum of electronic and thermal Enthalpies -429.782710 Eh
Sum of electronic and thermal Free Energies -429.817056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4105 0.0000 -0.0002 0.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9494 -36.3081 -36.3055 0.0006 -0.0004 0.0002

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