GENERAL INFO

Title: 000220850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.14466076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6402 -0.7105 0.1516 0.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9240 -122.0559 -131.8852 17.9733 -3.9353 -1.6982

JOB |

Energies

Energy Value Units
SCF Done: -1027.14466790 Eh
Zero-point correction 0.268564 Eh
Thermal correction to Energy 0.289255 Eh
Thermal correction to Enthalpy 0.290199 Eh
Thermal correction to Gibbs Free Energy 0.217243 Eh
Sum of electronic and zero-point Energies -1026.876104 Eh
Sum of electronic and thermal Energies -1026.855413 Eh
Sum of electronic and thermal Enthalpies -1026.854469 Eh
Sum of electronic and thermal Free Energies -1026.927425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 0.7124 0.0542 0.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3813 -122.3572 -132.2002 17.3440 0.0188 0.0281

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