GENERAL INFO

Title: 000136180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 4 I 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: -487.140197170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 -1.0988 -2.1447 2.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4751 -54.6715 -51.2232 2.8866 -0.7631 1.7758

JOB |

Energies

Energy Value Units
SCF Done: -487.140232256 Eh
Zero-point correction 0.031984 Eh
Thermal correction to Energy 0.039338 Eh
Thermal correction to Enthalpy 0.040282 Eh
Thermal correction to Gibbs Free Energy -0.002125 Eh
Sum of electronic and zero-point Energies -487.108249 Eh
Sum of electronic and thermal Energies -487.100894 Eh
Sum of electronic and thermal Enthalpies -487.099950 Eh
Sum of electronic and thermal Free Energies -487.142357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 -0.7878 -1.9352 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1488 -56.2179 -51.6702 0.4731 -2.3256 1.9536

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