GENERAL INFO

Title: /vacuum/complexes clcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 1 Cu 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -697.594536338 Eh
Zero-point correction 0.035297 Eh
Thermal correction to Energy 0.040429 Eh
Thermal correction to Enthalpy 0.041373 Eh
Thermal correction to Gibbs Free Energy 0.006996 Eh
Sum of electronic and zero-point Energies -697.559239 Eh
Sum of electronic and thermal Energies -697.554107 Eh
Sum of electronic and thermal Enthalpies -697.553163 Eh
Sum of electronic and thermal Free Energies -697.587541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 1.4779 1.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6857 -38.6855 -59.2447 0.0000 0.0000 -0.0002

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