GENERAL INFO

Title: /vacuum/complexes fenilomecucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 7 Cu 1 N 1 O 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: -636.489743850 Eh
Zero-point correction 0.129244 Eh
Thermal correction to Energy 0.140520 Eh
Thermal correction to Enthalpy 0.141465 Eh
Thermal correction to Gibbs Free Energy 0.090404 Eh
Sum of electronic and zero-point Energies -636.360500 Eh
Sum of electronic and thermal Energies -636.349224 Eh
Sum of electronic and thermal Enthalpies -636.348279 Eh
Sum of electronic and thermal Free Energies -636.399340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5938 -0.7992 0.0003 12.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7737 -74.7937 -79.4196 9.0945 -0.0029 0.0004

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