GENERAL INFO

Title: /vacuum/complexes fenilclcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 4 Cl 1 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: -981.564094947 Eh
Zero-point correction 0.087079 Eh
Thermal correction to Energy 0.097022 Eh
Thermal correction to Enthalpy 0.097966 Eh
Thermal correction to Gibbs Free Energy 0.050289 Eh
Sum of electronic and zero-point Energies -981.477016 Eh
Sum of electronic and thermal Energies -981.467073 Eh
Sum of electronic and thermal Enthalpies -981.466129 Eh
Sum of electronic and thermal Free Energies -981.513806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -9.8245 9.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1928 -72.8404 -167.1640 0.0000 0.0000 0.0000

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