GENERAL INFO

Title: /vacuum/complexes piridinamno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 Mn 1 N 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: -577.992593158 Eh
Zero-point correction 0.102256 Eh
Thermal correction to Energy 0.111273 Eh
Thermal correction to Enthalpy 0.112217 Eh
Thermal correction to Gibbs Free Energy 0.066380 Eh
Sum of electronic and zero-point Energies -577.890337 Eh
Sum of electronic and thermal Energies -577.881320 Eh
Sum of electronic and thermal Enthalpies -577.880376 Eh
Sum of electronic and thermal Free Energies -577.926213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3691 0.0000 0.0211 6.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8015 -50.8909 -65.7531 0.0000 0.1289 0.0000

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