GENERAL INFO

Title: 000277046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.059308424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7887 0.7407 0.2209 4.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1844 -119.3379 -125.7856 33.4470 17.5599 1.1285

JOB |

Energies

Energy Value Units
SCF Done: -989.059358574 Eh
Zero-point correction 0.263409 Eh
Thermal correction to Energy 0.282419 Eh
Thermal correction to Enthalpy 0.283363 Eh
Thermal correction to Gibbs Free Energy 0.213783 Eh
Sum of electronic and zero-point Energies -988.795949 Eh
Sum of electronic and thermal Energies -988.776939 Eh
Sum of electronic and thermal Enthalpies -988.775995 Eh
Sum of electronic and thermal Free Energies -988.845576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7955 -0.7157 0.1175 4.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8742 -120.5520 -125.3684 37.5324 0.0908 0.0005

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