GENERAL INFO

Title: 000136259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -290.797135490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0474 -2.6261 -0.0003 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7797 -36.8006 -39.9546 1.6963 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -290.797134539 Eh
Zero-point correction 0.048316 Eh
Thermal correction to Energy 0.053961 Eh
Thermal correction to Enthalpy 0.054905 Eh
Thermal correction to Gibbs Free Energy 0.018140 Eh
Sum of electronic and zero-point Energies -290.748818 Eh
Sum of electronic and thermal Energies -290.743174 Eh
Sum of electronic and thermal Enthalpies -290.742230 Eh
Sum of electronic and thermal Free Energies -290.778995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9853 2.6500 -0.0003 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4101 -36.9291 -39.9546 3.6054 -0.0004 -0.0004

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