GENERAL INFO

Title: 000277186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O4
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: -1524.64861580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9843 -7.3451 -0.7827 7.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1634 -115.8834 -147.0581 5.6635 1.8672 5.3201

JOB |

Energies

Energy Value Units
SCF Done: -1524.64861724 Eh
Zero-point correction 0.267536 Eh
Thermal correction to Energy 0.288720 Eh
Thermal correction to Enthalpy 0.289664 Eh
Thermal correction to Gibbs Free Energy 0.213532 Eh
Sum of electronic and zero-point Energies -1524.381081 Eh
Sum of electronic and thermal Energies -1524.359897 Eh
Sum of electronic and thermal Enthalpies -1524.358953 Eh
Sum of electronic and thermal Free Energies -1524.435085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 7.3116 -0.0039 7.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3575 -111.0715 -147.8892 -1.8425 -1.4675 1.0622

Report data Creative Commons License
This HTML file Creative Commons License