GENERAL INFO

Title: /vacuum/complexes fenilcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 5 Cu 1 N 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: -521.961374502 Eh
Zero-point correction 0.096523 Eh
Thermal correction to Energy 0.105234 Eh
Thermal correction to Enthalpy 0.106178 Eh
Thermal correction to Gibbs Free Energy 0.061982 Eh
Sum of electronic and zero-point Energies -521.864852 Eh
Sum of electronic and thermal Energies -521.856140 Eh
Sum of electronic and thermal Enthalpies -521.855196 Eh
Sum of electronic and thermal Free Energies -521.899393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.4796 8.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9089 -62.7511 -122.7689 0.0000 0.0000 0.0000

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