GENERAL INFO

Title: 000276813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.918890139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5074 0.3279 0.0000 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6743 -106.1910 -118.9016 6.9546 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -949.918822836 Eh
Zero-point correction 0.237488 Eh
Thermal correction to Energy 0.255164 Eh
Thermal correction to Enthalpy 0.256108 Eh
Thermal correction to Gibbs Free Energy 0.190528 Eh
Sum of electronic and zero-point Energies -949.681335 Eh
Sum of electronic and thermal Energies -949.663659 Eh
Sum of electronic and thermal Enthalpies -949.662715 Eh
Sum of electronic and thermal Free Energies -949.728295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4680 -0.5534 0.0000 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3584 -104.8070 -118.9007 -7.6794 -0.0005 0.0008

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