GENERAL INFO

Title: 000206988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O4
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: -1063.99129742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3893 5.2418 0.3038 5.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3345 -137.3944 -133.6964 2.6486 -4.0188 1.8721

JOB |

Energies

Energy Value Units
SCF Done: -1063.99127922 Eh
Zero-point correction 0.252985 Eh
Thermal correction to Energy 0.271481 Eh
Thermal correction to Enthalpy 0.272425 Eh
Thermal correction to Gibbs Free Energy 0.203849 Eh
Sum of electronic and zero-point Energies -1063.738295 Eh
Sum of electronic and thermal Energies -1063.719798 Eh
Sum of electronic and thermal Enthalpies -1063.718854 Eh
Sum of electronic and thermal Free Energies -1063.787431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 -4.7799 2.4546 5.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6084 -137.5425 -133.1751 6.5690 1.3420 0.1596

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