GENERAL INFO

Title: 000230112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10N2O4
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: -1062.81875579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0559 -0.3170 0.1302 8.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7680 -130.2902 -133.2841 -10.3612 1.4246 -8.0591

JOB |

Energies

Energy Value Units
SCF Done: -1062.81875459 Eh
Zero-point correction 0.232543 Eh
Thermal correction to Energy 0.250206 Eh
Thermal correction to Enthalpy 0.251150 Eh
Thermal correction to Gibbs Free Energy 0.185598 Eh
Sum of electronic and zero-point Energies -1062.586211 Eh
Sum of electronic and thermal Energies -1062.568548 Eh
Sum of electronic and thermal Enthalpies -1062.567604 Eh
Sum of electronic and thermal Free Energies -1062.633156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0565 0.3015 -0.1256 8.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0777 -130.1582 -133.3655 10.2081 -1.3131 -8.0522

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