GENERAL INFO

Title: 000011201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 2
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: -105.250092901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.2506 0.7620 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6061 -42.6707 -42.6316 0.0009 0.0001 0.4280

JOB |

Energies

Energy Value Units
SCF Done: -105.250089937 Eh
Zero-point correction 0.055135 Eh
Thermal correction to Energy 0.060456 Eh
Thermal correction to Enthalpy 0.061400 Eh
Thermal correction to Gibbs Free Energy 0.024047 Eh
Sum of electronic and zero-point Energies -105.194955 Eh
Sum of electronic and thermal Energies -105.189634 Eh
Sum of electronic and thermal Enthalpies -105.188690 Eh
Sum of electronic and thermal Free Energies -105.226043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2740 0.6891 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6061 -40.2820 -42.5784 0.0000 0.0000 0.9194

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