GENERAL INFO

Title: 000003562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -849.322662347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1163 -0.1763 1.4615 1.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8325 -55.5046 -53.7677 -1.0228 0.6484 0.4232

JOB |

Energies

Energy Value Units
SCF Done: -849.322659820 Eh
Zero-point correction 0.031098 Eh
Thermal correction to Energy 0.038498 Eh
Thermal correction to Enthalpy 0.039442 Eh
Thermal correction to Gibbs Free Energy -0.002944 Eh
Sum of electronic and zero-point Energies -849.291562 Eh
Sum of electronic and thermal Energies -849.284162 Eh
Sum of electronic and thermal Enthalpies -849.283217 Eh
Sum of electronic and thermal Free Energies -849.325604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0061 0.5068 -1.4642 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8324 -57.0789 -53.7456 1.4877 -0.7368 -0.4872

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