GENERAL INFO

Title: /vacuum/complexes piridinacuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 Cu 1 N 1
Calculation type: Single point Structure
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -485.593110419 Eh
Zero-point correction 0.125949 Eh
Thermal correction to Energy 0.134782 Eh
Thermal correction to Enthalpy 0.135726 Eh
Thermal correction to Gibbs Free Energy 0.090121 Eh
Sum of electronic and zero-point Energies -485.467161 Eh
Sum of electronic and thermal Energies -485.458328 Eh
Sum of electronic and thermal Enthalpies -485.457384 Eh
Sum of electronic and thermal Free Energies -485.502990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 7.6923 0.0000 7.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0499 -60.2628 -59.5443 -0.0026 0.0000 0.0000

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