GENERAL INFO

Title: 000066333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 F 3
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: -467.219378887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 -0.2130 -0.0743 0.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5623 -57.8167 -52.1728 -1.3614 -0.4846 0.4897

JOB |

Energies

Energy Value Units
SCF Done: -467.219379871 Eh
Zero-point correction 0.074045 Eh
Thermal correction to Energy 0.082909 Eh
Thermal correction to Enthalpy 0.083853 Eh
Thermal correction to Gibbs Free Energy 0.037541 Eh
Sum of electronic and zero-point Energies -467.145334 Eh
Sum of electronic and thermal Energies -467.136471 Eh
Sum of electronic and thermal Enthalpies -467.135527 Eh
Sum of electronic and thermal Free Energies -467.181839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1778 -0.2051 0.0770 0.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0621 -57.7589 -52.1540 1.2909 -0.5256 -0.4238

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