GENERAL INFO

Title: /vacuum/complexes piridinak
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 N 1 K 1
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -276.482122929 Eh
Zero-point correction 0.089980 Eh
Thermal correction to Energy 0.096466 Eh
Thermal correction to Enthalpy 0.097410 Eh
Thermal correction to Gibbs Free Energy 0.058218 Eh
Sum of electronic and zero-point Energies -276.392143 Eh
Sum of electronic and thermal Energies -276.385657 Eh
Sum of electronic and thermal Enthalpies -276.384713 Eh
Sum of electronic and thermal Free Energies -276.423905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 8.9021 8.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2728 -35.9736 6.5028 0.0000 0.0000 0.0000

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