GENERAL INFO

Title: /vacuum/complexes hmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -330.536659515 Eh
Zero-point correction 0.017476 Eh
Thermal correction to Energy 0.021736 Eh
Thermal correction to Enthalpy 0.022681 Eh
Thermal correction to Gibbs Free Energy -0.009997 Eh
Sum of electronic and zero-point Energies -330.519183 Eh
Sum of electronic and thermal Energies -330.514923 Eh
Sum of electronic and thermal Enthalpies -330.513979 Eh
Sum of electronic and thermal Free Energies -330.546656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.8852 0.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2998 -34.2974 -28.6777 0.0000 0.0000 0.0001

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