GENERAL INFO

Title: 000269057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163922
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: -949.838377981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8670 5.3603 -0.0250 8.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8439 -104.1098 -117.6556 2.3320 0.9733 -3.5283

JOB |

Energies

Energy Value Units
SCF Done: -949.838380203 Eh
Zero-point correction 0.237894 Eh
Thermal correction to Energy 0.255295 Eh
Thermal correction to Enthalpy 0.256240 Eh
Thermal correction to Gibbs Free Energy 0.190798 Eh
Sum of electronic and zero-point Energies -949.600487 Eh
Sum of electronic and thermal Energies -949.583085 Eh
Sum of electronic and thermal Enthalpies -949.582141 Eh
Sum of electronic and thermal Free Energies -949.647582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6973 5.5639 0.2776 8.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6060 -104.1664 -118.0918 3.5510 0.1227 -1.7893

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