GENERAL INFO

Title: 000031300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 1 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: -489.101664783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9054 0.3976 1.6848 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7059 -49.8471 -45.7705 -1.8537 -0.9819 -1.1887

JOB |

Energies

Energy Value Units
SCF Done: -489.101683298 Eh
Zero-point correction 0.032429 Eh
Thermal correction to Energy 0.039522 Eh
Thermal correction to Enthalpy 0.040467 Eh
Thermal correction to Gibbs Free Energy -0.000856 Eh
Sum of electronic and zero-point Energies -489.069255 Eh
Sum of electronic and thermal Energies -489.062161 Eh
Sum of electronic and thermal Enthalpies -489.061217 Eh
Sum of electronic and thermal Free Energies -489.102540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9766 -0.0452 -1.6914 1.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1549 -50.7743 -45.8262 1.0202 -0.6695 -1.6990

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