GENERAL INFO

Title: /vacuum/ligands fenilno2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 N 1 O 2
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -436.152282091 Eh
Zero-point correction 0.088515 Eh
Thermal correction to Energy 0.095381 Eh
Thermal correction to Enthalpy 0.096325 Eh
Thermal correction to Gibbs Free Energy 0.057354 Eh
Sum of electronic and zero-point Energies -436.063767 Eh
Sum of electronic and thermal Energies -436.056901 Eh
Sum of electronic and thermal Enthalpies -436.055957 Eh
Sum of electronic and thermal Free Energies -436.094928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.7440 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1333 -58.2468 -102.2965 0.0000 0.0000 0.0000

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