GENERAL INFO

Title: 000137682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 4 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: -2168.56289825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4393 -0.8542 0.0000 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0106 -87.1053 -89.5494 -2.1934 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2168.56292623 Eh
Zero-point correction 0.052013 Eh
Thermal correction to Energy 0.062384 Eh
Thermal correction to Enthalpy 0.063328 Eh
Thermal correction to Gibbs Free Energy 0.014435 Eh
Sum of electronic and zero-point Energies -2168.510914 Eh
Sum of electronic and thermal Energies -2168.500543 Eh
Sum of electronic and thermal Enthalpies -2168.499599 Eh
Sum of electronic and thermal Free Energies -2168.548491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6216 -0.7323 0.0000 0.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7949 -87.9598 -89.5496 3.6302 0.0000 0.0000

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