GENERAL INFO

Title: 000265160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -874.676541091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8098 -3.0923 0.8467 5.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5472 -106.2767 -109.8838 6.8293 5.0766 0.1188

JOB |

Energies

Energy Value Units
SCF Done: -874.676536276 Eh
Zero-point correction 0.233597 Eh
Thermal correction to Energy 0.249687 Eh
Thermal correction to Enthalpy 0.250632 Eh
Thermal correction to Gibbs Free Energy 0.187832 Eh
Sum of electronic and zero-point Energies -874.442939 Eh
Sum of electronic and thermal Energies -874.426849 Eh
Sum of electronic and thermal Enthalpies -874.425905 Eh
Sum of electronic and thermal Free Energies -874.488705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8499 -2.7005 1.6128 5.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8632 -106.5046 -109.7616 8.4450 2.7062 -0.6537

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