GENERAL INFO

Title: 000156381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 3 F 1
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: -1748.45064265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0470 0.7937 -0.0002 4.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7084 -80.8907 -86.2575 -1.6528 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1748.45064698 Eh
Zero-point correction 0.089448 Eh
Thermal correction to Energy 0.099664 Eh
Thermal correction to Enthalpy 0.100608 Eh
Thermal correction to Gibbs Free Energy 0.052509 Eh
Sum of electronic and zero-point Energies -1748.361199 Eh
Sum of electronic and thermal Energies -1748.350983 Eh
Sum of electronic and thermal Enthalpies -1748.350039 Eh
Sum of electronic and thermal Free Energies -1748.398138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0539 -0.7578 -0.0002 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7516 -80.5289 -86.2575 -3.0457 -0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License