GENERAL INFO

Title: 000094474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Br 4 F 4
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: -566.645438545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3658 0.0000 0.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4565 -97.7055 -98.2272 -0.0001 -3.0243 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -566.645510060 Eh
Zero-point correction 0.027915 Eh
Thermal correction to Energy 0.040060 Eh
Thermal correction to Enthalpy 0.041004 Eh
Thermal correction to Gibbs Free Energy -0.013420 Eh
Sum of electronic and zero-point Energies -566.617595 Eh
Sum of electronic and thermal Energies -566.605450 Eh
Sum of electronic and thermal Enthalpies -566.604506 Eh
Sum of electronic and thermal Free Energies -566.658930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3663 0.0000 0.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6710 -97.7698 -99.0107 0.0000 2.1903 0.0001

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