GENERAL INFO

Title: 000144253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 4 O 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: -1240.40363377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -3.1189 0.0043 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7919 -82.3522 -85.4378 6.4331 0.0023 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1240.40361980 Eh
Zero-point correction 0.093405 Eh
Thermal correction to Energy 0.105783 Eh
Thermal correction to Enthalpy 0.106727 Eh
Thermal correction to Gibbs Free Energy 0.052732 Eh
Sum of electronic and zero-point Energies -1240.310215 Eh
Sum of electronic and thermal Energies -1240.297837 Eh
Sum of electronic and thermal Enthalpies -1240.296893 Eh
Sum of electronic and thermal Free Energies -1240.350888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9328 3.0907 -0.0012 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8112 -82.7165 -85.4378 -6.3955 0.0005 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License