GENERAL INFO

Title: 000067962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 3 N 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: -1083.32897280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6016 1.2124 0.0062 7.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5359 -70.3258 -79.7528 -0.1973 -0.0109 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1083.32898601 Eh
Zero-point correction 0.108911 Eh
Thermal correction to Energy 0.119875 Eh
Thermal correction to Enthalpy 0.120819 Eh
Thermal correction to Gibbs Free Energy 0.071640 Eh
Sum of electronic and zero-point Energies -1083.220075 Eh
Sum of electronic and thermal Energies -1083.209111 Eh
Sum of electronic and thermal Enthalpies -1083.208167 Eh
Sum of electronic and thermal Free Energies -1083.257346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6418 -0.9255 -0.0006 7.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3920 -69.9121 -79.7530 1.6665 -0.0026 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License