GENERAL INFO

Title: 000010792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6375
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: -183.756017797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3746 -1.5343 -0.5546 3.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0696 -60.4791 -55.4193 -0.9847 0.6237 0.4636

JOB |

Energies

Energy Value Units
SCF Done: -183.756017640 Eh
Zero-point correction 0.111242 Eh
Thermal correction to Energy 0.119397 Eh
Thermal correction to Enthalpy 0.120341 Eh
Thermal correction to Gibbs Free Energy 0.075643 Eh
Sum of electronic and zero-point Energies -183.644775 Eh
Sum of electronic and thermal Energies -183.636621 Eh
Sum of electronic and thermal Enthalpies -183.635677 Eh
Sum of electronic and thermal Free Energies -183.680375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8317 3.2368 0.4669 3.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5883 -54.6700 -55.2911 3.9654 -0.0910 0.4149

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