GENERAL INFO

Title: 000093560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 F 2 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: -811.308196717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3780 0.9062 1.7421 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8041 -39.5757 -39.2459 -0.9575 2.5689 0.7475

JOB |

Energies

Energy Value Units
SCF Done: -811.308211819 Eh
Zero-point correction 0.029248 Eh
Thermal correction to Energy 0.035408 Eh
Thermal correction to Enthalpy 0.036353 Eh
Thermal correction to Gibbs Free Energy -0.001543 Eh
Sum of electronic and zero-point Energies -811.278964 Eh
Sum of electronic and thermal Energies -811.272803 Eh
Sum of electronic and thermal Enthalpies -811.271859 Eh
Sum of electronic and thermal Free Energies -811.309755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 -0.6398 -1.8009 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9762 -40.9799 -39.1403 2.1269 -2.7550 1.2713

Report data Creative Commons License
This HTML file Creative Commons License