GENERAL INFO

Title: /vacuum/complexes h2omno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -406.043641729 Eh
Zero-point correction 0.035428 Eh
Thermal correction to Energy 0.041764 Eh
Thermal correction to Enthalpy 0.042708 Eh
Thermal correction to Gibbs Free Energy 0.005169 Eh
Sum of electronic and zero-point Energies -406.008214 Eh
Sum of electronic and thermal Energies -406.001878 Eh
Sum of electronic and thermal Enthalpies -406.000934 Eh
Sum of electronic and thermal Free Energies -406.038473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8240 0.0000 1.0275 5.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5259 -31.0869 -34.6922 -0.0001 -2.7863 0.0002

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