GENERAL INFO

Title: 000245648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -913.949661959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0931 -0.3418 0.0006 4.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7404 -124.6814 -111.5101 25.8330 -0.1319 0.0514

JOB |

Energies

Energy Value Units
SCF Done: -913.949662528 Eh
Zero-point correction 0.261648 Eh
Thermal correction to Energy 0.277561 Eh
Thermal correction to Enthalpy 0.278506 Eh
Thermal correction to Gibbs Free Energy 0.215995 Eh
Sum of electronic and zero-point Energies -913.688014 Eh
Sum of electronic and thermal Energies -913.672101 Eh
Sum of electronic and thermal Enthalpies -913.671157 Eh
Sum of electronic and thermal Free Energies -913.733667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0937 0.3342 -0.0021 4.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5838 -124.5744 -111.5102 25.7241 -0.0761 0.0542

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