GENERAL INFO

Title: 000008006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 Cl 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: -591.106484023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0726 -1.9963 1.0394 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1757 -46.1586 -46.4238 -2.8512 0.5748 0.2101

JOB |

Energies

Energy Value Units
SCF Done: -591.106480576 Eh
Zero-point correction 0.084608 Eh
Thermal correction to Energy 0.091030 Eh
Thermal correction to Enthalpy 0.091974 Eh
Thermal correction to Gibbs Free Energy 0.051958 Eh
Sum of electronic and zero-point Energies -591.021873 Eh
Sum of electronic and thermal Energies -591.015450 Eh
Sum of electronic and thermal Enthalpies -591.014506 Eh
Sum of electronic and thermal Free Energies -591.054523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0300 2.1309 0.7833 2.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8239 -45.1899 -46.2688 -4.3770 -0.9712 0.0536

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