GENERAL INFO

Title: 000282107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191524
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: -874.696328206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4720 -1.6477 3.2497 6.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0378 -108.0588 -108.7638 -21.8648 -8.6222 -8.4754

JOB |

Energies

Energy Value Units
SCF Done: -874.696342060 Eh
Zero-point correction 0.234161 Eh
Thermal correction to Energy 0.250350 Eh
Thermal correction to Enthalpy 0.251294 Eh
Thermal correction to Gibbs Free Energy 0.186405 Eh
Sum of electronic and zero-point Energies -874.462181 Eh
Sum of electronic and thermal Energies -874.445992 Eh
Sum of electronic and thermal Enthalpies -874.445048 Eh
Sum of electronic and thermal Free Energies -874.509937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3067 1.9410 3.3598 6.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2531 -107.9796 -109.1534 -22.2065 8.9727 7.4650

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