GENERAL INFO

Title: 000079007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 2 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: -441.981000353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7298 -0.0118 -1.9472 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3619 -64.0382 -62.1256 0.0025 1.6056 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -441.980943387 Eh
Zero-point correction 0.057632 Eh
Thermal correction to Energy 0.066795 Eh
Thermal correction to Enthalpy 0.067739 Eh
Thermal correction to Gibbs Free Energy 0.021487 Eh
Sum of electronic and zero-point Energies -441.923311 Eh
Sum of electronic and thermal Energies -441.914149 Eh
Sum of electronic and thermal Enthalpies -441.913205 Eh
Sum of electronic and thermal Free Energies -441.959457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.0731 2.3733 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0377 -67.5471 -60.9792 -0.0067 -0.0012 1.2040

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