GENERAL INFO

Title: /vacuum/complexes hemno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: He 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -332.425995206 Eh
Zero-point correction 0.011801 Eh
Thermal correction to Energy 0.017137 Eh
Thermal correction to Enthalpy 0.018081 Eh
Thermal correction to Gibbs Free Energy -0.016818 Eh
Sum of electronic and zero-point Energies -332.414194 Eh
Sum of electronic and thermal Energies -332.408858 Eh
Sum of electronic and thermal Enthalpies -332.407914 Eh
Sum of electronic and thermal Free Energies -332.442813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0008 2.7225 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3528 -27.3528 -22.9126 -0.0002 0.0002 -0.0012

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