GENERAL INFO

Title: /vacuum/complexes fenilclcuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 1 Cu 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -928.577380758 Eh
Zero-point correction 0.113283 Eh
Thermal correction to Energy 0.123452 Eh
Thermal correction to Enthalpy 0.124396 Eh
Thermal correction to Gibbs Free Energy 0.075035 Eh
Sum of electronic and zero-point Energies -928.464098 Eh
Sum of electronic and thermal Energies -928.453929 Eh
Sum of electronic and thermal Enthalpies -928.452984 Eh
Sum of electronic and thermal Free Energies -928.502346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6310 -0.0034 -0.0001 5.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4420 -71.3901 -77.0525 0.0171 0.0005 0.0001

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