GENERAL INFO

Title: 000137516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 1 F 6
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: -726.665766771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3318 -1.2244 -1.9434 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6304 -65.1508 -62.4437 -2.0286 -0.4268 0.5248

JOB |

Energies

Energy Value Units
SCF Done: -726.665750086 Eh
Zero-point correction 0.043376 Eh
Thermal correction to Energy 0.053534 Eh
Thermal correction to Enthalpy 0.054478 Eh
Thermal correction to Gibbs Free Energy 0.004922 Eh
Sum of electronic and zero-point Energies -726.622374 Eh
Sum of electronic and thermal Energies -726.612216 Eh
Sum of electronic and thermal Enthalpies -726.611272 Eh
Sum of electronic and thermal Free Energies -726.660828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0211 -1.0703 -1.7883 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2836 -68.0053 -62.7314 -1.8038 0.3749 0.0135

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