GENERAL INFO

Title: 000067754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 1 F 2
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: -289.551453974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5889 -1.2766 0.0002 1.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8523 -35.5016 -37.0827 -0.1095 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -289.551456587 Eh
Zero-point correction 0.025876 Eh
Thermal correction to Energy 0.031007 Eh
Thermal correction to Enthalpy 0.031951 Eh
Thermal correction to Gibbs Free Energy -0.004243 Eh
Sum of electronic and zero-point Energies -289.525580 Eh
Sum of electronic and thermal Energies -289.520450 Eh
Sum of electronic and thermal Enthalpies -289.519505 Eh
Sum of electronic and thermal Free Energies -289.555699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6113 -1.2660 0.0002 1.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9982 -35.4213 -37.0827 -1.2326 0.0006 -0.0001

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