GENERAL INFO

Title: 000009765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 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: -348.637196351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9257 3.0647 0.9062 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4830 -60.2760 -58.1943 2.7818 5.5237 -1.1059

JOB |

Energies

Energy Value Units
SCF Done: -348.637247044 Eh
Zero-point correction 0.169656 Eh
Thermal correction to Energy 0.180040 Eh
Thermal correction to Enthalpy 0.180984 Eh
Thermal correction to Gibbs Free Energy 0.130758 Eh
Sum of electronic and zero-point Energies -348.467591 Eh
Sum of electronic and thermal Energies -348.457207 Eh
Sum of electronic and thermal Enthalpies -348.456263 Eh
Sum of electronic and thermal Free Energies -348.506490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 2.9593 0.8338 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4887 -60.1107 -58.0246 8.2292 6.3102 -1.2418

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