GENERAL INFO

Title: 000008056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -183.757874164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0006 0.0141 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5456 -54.8329 -55.9728 2.8482 -0.0549 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -183.757845722 Eh
Zero-point correction 0.111925 Eh
Thermal correction to Energy 0.120109 Eh
Thermal correction to Enthalpy 0.121053 Eh
Thermal correction to Gibbs Free Energy 0.075514 Eh
Sum of electronic and zero-point Energies -183.645921 Eh
Sum of electronic and thermal Energies -183.637737 Eh
Sum of electronic and thermal Enthalpies -183.636792 Eh
Sum of electronic and thermal Free Energies -183.682332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0005 0.0141 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7826 -54.5963 -55.9726 1.7065 0.0031 0.0042

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