GENERAL INFO

Title: /vacuum/complexes fenilno2cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 4 Cu 1 N 2 O 2
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: -726.492957216 Eh
Zero-point correction 0.099397 Eh
Thermal correction to Energy 0.110607 Eh
Thermal correction to Enthalpy 0.111551 Eh
Thermal correction to Gibbs Free Energy 0.059961 Eh
Sum of electronic and zero-point Energies -726.393560 Eh
Sum of electronic and thermal Energies -726.382350 Eh
Sum of electronic and thermal Enthalpies -726.381406 Eh
Sum of electronic and thermal Free Energies -726.432996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8621 -0.0028 0.0001 6.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0139 -78.6079 -80.4526 -0.0117 -0.0001 0.0005

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