GENERAL INFO

Title: 000136217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -926.598536801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4647 1.8278 1.0588 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1768 -66.2715 -67.9427 2.1534 1.9153 -0.7005

JOB |

Energies

Energy Value Units
SCF Done: -926.598550911 Eh
Zero-point correction 0.062534 Eh
Thermal correction to Energy 0.072481 Eh
Thermal correction to Enthalpy 0.073425 Eh
Thermal correction to Gibbs Free Energy 0.025627 Eh
Sum of electronic and zero-point Energies -926.536017 Eh
Sum of electronic and thermal Energies -926.526070 Eh
Sum of electronic and thermal Enthalpies -926.525126 Eh
Sum of electronic and thermal Free Energies -926.572924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 3.0025 1.2334 3.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3580 -62.6057 -67.9831 1.5851 2.1836 1.6698

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