GENERAL INFO

Title: 000136172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 Cl 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: -1040.80518932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9161 -1.8188 0.0044 3.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7155 -78.8880 -86.6351 2.8902 0.0009 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1040.80523365 Eh
Zero-point correction 0.082044 Eh
Thermal correction to Energy 0.093030 Eh
Thermal correction to Enthalpy 0.093974 Eh
Thermal correction to Gibbs Free Energy 0.043170 Eh
Sum of electronic and zero-point Energies -1040.723190 Eh
Sum of electronic and thermal Energies -1040.712204 Eh
Sum of electronic and thermal Enthalpies -1040.711260 Eh
Sum of electronic and thermal Free Energies -1040.762064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6564 -3.0115 -0.0007 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1645 -79.9522 -86.6353 1.2346 0.0009 -0.0031

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