GENERAL INFO

Title: 000295934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O4
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: -988.000645196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5618 2.9324 0.0649 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9861 -121.8203 -119.7585 -7.5167 -0.0020 0.4948

JOB |

Energies

Energy Value Units
SCF Done: -988.000658745 Eh
Zero-point correction 0.243224 Eh
Thermal correction to Energy 0.261246 Eh
Thermal correction to Enthalpy 0.262190 Eh
Thermal correction to Gibbs Free Energy 0.196480 Eh
Sum of electronic and zero-point Energies -987.757435 Eh
Sum of electronic and thermal Energies -987.739413 Eh
Sum of electronic and thermal Enthalpies -987.738469 Eh
Sum of electronic and thermal Free Energies -987.804178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 2.9463 0.0089 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5952 -122.2530 -119.7832 8.3595 0.1651 -0.2832

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