GENERAL INFO

Title: 000013180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -182.538961225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 3.7712 0.0435 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6649 -56.5348 -53.0341 0.0116 0.5102 -0.0491

JOB |

Energies

Energy Value Units
SCF Done: -182.538966951 Eh
Zero-point correction 0.088487 Eh
Thermal correction to Energy 0.096072 Eh
Thermal correction to Enthalpy 0.097016 Eh
Thermal correction to Gibbs Free Energy 0.052720 Eh
Sum of electronic and zero-point Energies -182.450480 Eh
Sum of electronic and thermal Energies -182.442895 Eh
Sum of electronic and thermal Enthalpies -182.441951 Eh
Sum of electronic and thermal Free Energies -182.486247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 3.7714 0.0006 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6368 -51.5182 -53.0615 0.0025 0.7468 -0.0043

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