GENERAL INFO

Title: /vacuum/complexes ch3-mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -369.873722206 Eh
Zero-point correction 0.047088 Eh
Thermal correction to Energy 0.053099 Eh
Thermal correction to Enthalpy 0.054044 Eh
Thermal correction to Gibbs Free Energy 0.017479 Eh
Sum of electronic and zero-point Energies -369.826634 Eh
Sum of electronic and thermal Energies -369.820623 Eh
Sum of electronic and thermal Enthalpies -369.819679 Eh
Sum of electronic and thermal Free Energies -369.856243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6911 0.0056 0.0002 2.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6880 -40.7182 -40.7167 -0.0176 0.0000 0.0005

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