GENERAL INFO

Title: 000079005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 2 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: -1096.36855483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4166 0.8196 -0.0001 0.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6435 -38.9468 -42.2811 1.1949 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1096.36859275 Eh
Zero-point correction 0.024982 Eh
Thermal correction to Energy 0.030242 Eh
Thermal correction to Enthalpy 0.031186 Eh
Thermal correction to Gibbs Free Energy -0.004975 Eh
Sum of electronic and zero-point Energies -1096.343610 Eh
Sum of electronic and thermal Energies -1096.338351 Eh
Sum of electronic and thermal Enthalpies -1096.337407 Eh
Sum of electronic and thermal Free Energies -1096.373568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5886 0.7067 0.0001 0.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0483 -39.3222 -42.2810 -2.3670 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License