GENERAL INFO

Title: 000015245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 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: -795.237629196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3138 -2.6872 2.5992 3.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8896 -56.3227 -57.3750 6.0862 6.2502 0.9321

JOB |

Energies

Energy Value Units
SCF Done: -795.237611500 Eh
Zero-point correction 0.170108 Eh
Thermal correction to Energy 0.180191 Eh
Thermal correction to Enthalpy 0.181135 Eh
Thermal correction to Gibbs Free Energy 0.132421 Eh
Sum of electronic and zero-point Energies -795.067504 Eh
Sum of electronic and thermal Energies -795.057420 Eh
Sum of electronic and thermal Enthalpies -795.056476 Eh
Sum of electronic and thermal Free Energies -795.105190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 3.2070 1.8728 3.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9451 -55.4167 -56.8708 2.4717 -8.2445 -1.2424

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