GENERAL INFO

Title: 000276008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClFN2O2
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: -1205.89568394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 -2.9376 -0.1081 2.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8789 -104.5537 -100.8294 -11.0829 -0.1227 -0.2286

JOB |

Energies

Energy Value Units
SCF Done: -1205.89566333 Eh
Zero-point correction 0.186907 Eh
Thermal correction to Energy 0.202874 Eh
Thermal correction to Enthalpy 0.203819 Eh
Thermal correction to Gibbs Free Energy 0.140993 Eh
Sum of electronic and zero-point Energies -1205.708756 Eh
Sum of electronic and thermal Energies -1205.692789 Eh
Sum of electronic and thermal Enthalpies -1205.691845 Eh
Sum of electronic and thermal Free Energies -1205.754670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 2.9136 0.0865 2.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7789 -104.7293 -100.8244 12.7241 0.0594 -0.1867

Report data Creative Commons License
This HTML file Creative Commons License