GENERAL INFO

Title: 000188813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -551.854309629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0771 0.0536 -0.0001 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9711 -39.2610 -40.2583 0.4084 0.0027 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -551.854309827 Eh
Zero-point correction 0.056455 Eh
Thermal correction to Energy 0.061668 Eh
Thermal correction to Enthalpy 0.062612 Eh
Thermal correction to Gibbs Free Energy 0.026088 Eh
Sum of electronic and zero-point Energies -551.797854 Eh
Sum of electronic and thermal Energies -551.792642 Eh
Sum of electronic and thermal Enthalpies -551.791697 Eh
Sum of electronic and thermal Free Energies -551.828222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -0.0502 0.0001 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0891 -39.2451 -40.2583 0.0182 -0.0002 0.0000

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