GENERAL INFO

Title: /vacuum/complexes clcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -750.578702277 Eh
Zero-point correction 0.008690 Eh
Thermal correction to Energy 0.013990 Eh
Thermal correction to Enthalpy 0.014934 Eh
Thermal correction to Gibbs Free Energy -0.018693 Eh
Sum of electronic and zero-point Energies -750.570012 Eh
Sum of electronic and thermal Energies -750.564712 Eh
Sum of electronic and thermal Enthalpies -750.563768 Eh
Sum of electronic and thermal Free Energies -750.597396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.4951 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7800 -40.7800 -78.4007 0.0000 0.0000 0.0000

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