GENERAL INFO

Title: 000136369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 3 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: -369.390451831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 -0.0002 0.0001 0.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5395 -79.5003 -86.4915 -0.0032 0.0002 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -369.390451830 Eh
Zero-point correction 0.059804 Eh
Thermal correction to Energy 0.069641 Eh
Thermal correction to Enthalpy 0.070585 Eh
Thermal correction to Gibbs Free Energy 0.021203 Eh
Sum of electronic and zero-point Energies -369.330647 Eh
Sum of electronic and thermal Energies -369.320811 Eh
Sum of electronic and thermal Enthalpies -369.319866 Eh
Sum of electronic and thermal Free Energies -369.369249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3908 0.0001 0.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5003 -85.7950 -86.4915 0.0000 0.0012 -0.0001

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