GENERAL INFO

Title: /vacuum/complexes piridinacucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Cu 1 N 2
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -538.554859271 Eh
Zero-point correction 0.098922 Eh
Thermal correction to Energy 0.107601 Eh
Thermal correction to Enthalpy 0.108545 Eh
Thermal correction to Gibbs Free Energy 0.064254 Eh
Sum of electronic and zero-point Energies -538.455937 Eh
Sum of electronic and thermal Energies -538.447259 Eh
Sum of electronic and thermal Enthalpies -538.446314 Eh
Sum of electronic and thermal Free Energies -538.490606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -13.0471 13.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9499 -50.7539 -84.6992 0.0000 0.0000 0.0000

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