GENERAL INFO

Title: 000295399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl4NO2
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: -2391.57382618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4234 -0.6607 0.0002 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0109 -121.4557 -122.0131 -1.4804 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2391.57383627 Eh
Zero-point correction 0.146774 Eh
Thermal correction to Energy 0.161957 Eh
Thermal correction to Enthalpy 0.162902 Eh
Thermal correction to Gibbs Free Energy 0.101894 Eh
Sum of electronic and zero-point Energies -2391.427062 Eh
Sum of electronic and thermal Energies -2391.411879 Eh
Sum of electronic and thermal Enthalpies -2391.410935 Eh
Sum of electronic and thermal Free Energies -2391.471942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4113 -0.7034 -0.0002 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2053 -121.1236 -122.0134 0.1110 -0.0004 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License