GENERAL INFO

Title: 000206989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123740
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: -1063.98692042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4104 2.8334 3.7326 5.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0353 -134.5988 -139.1937 -0.0835 -1.5591 -1.7989

JOB |

Energies

Energy Value Units
SCF Done: -1063.98691337 Eh
Zero-point correction 0.253574 Eh
Thermal correction to Energy 0.272480 Eh
Thermal correction to Enthalpy 0.273424 Eh
Thermal correction to Gibbs Free Energy 0.204466 Eh
Sum of electronic and zero-point Energies -1063.733340 Eh
Sum of electronic and thermal Energies -1063.714433 Eh
Sum of electronic and thermal Enthalpies -1063.713489 Eh
Sum of electronic and thermal Free Energies -1063.782447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8510 -4.6052 -2.0611 5.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9916 -134.4171 -135.4037 -6.9471 2.7851 -1.6871

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