GENERAL INFO

Title: 000240919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O2
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: -1028.24753822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 1.3659 0.0002 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9548 -82.8531 -85.0805 12.8357 0.0026 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1028.24752153 Eh
Zero-point correction 0.140204 Eh
Thermal correction to Energy 0.152063 Eh
Thermal correction to Enthalpy 0.153007 Eh
Thermal correction to Gibbs Free Energy 0.100710 Eh
Sum of electronic and zero-point Energies -1028.107317 Eh
Sum of electronic and thermal Energies -1028.095459 Eh
Sum of electronic and thermal Enthalpies -1028.094514 Eh
Sum of electronic and thermal Free Energies -1028.146811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 1.2995 -0.0002 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2469 -81.3826 -85.0805 -14.5036 0.0024 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License