GENERAL INFO

Title: 000137242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 F 1
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: -230.886431028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2776 -2.8537 -0.2303 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9818 -41.5841 -38.2843 1.6782 0.8364 -1.1042

JOB |

Energies

Energy Value Units
SCF Done: -230.886407371 Eh
Zero-point correction 0.084815 Eh
Thermal correction to Energy 0.091124 Eh
Thermal correction to Enthalpy 0.092068 Eh
Thermal correction to Gibbs Free Energy 0.053365 Eh
Sum of electronic and zero-point Energies -230.801592 Eh
Sum of electronic and thermal Energies -230.795283 Eh
Sum of electronic and thermal Enthalpies -230.794339 Eh
Sum of electronic and thermal Free Energies -230.833043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1977 -2.9092 -0.3018 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0548 -41.6640 -38.1811 4.4016 0.8075 -1.0281

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