GENERAL INFO

Title: 000079082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -223.012647807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 0.6654 -0.1560 0.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8632 -61.9608 -62.2126 -5.7795 -0.9989 0.4770

JOB |

Energies

Energy Value Units
SCF Done: -223.012677687 Eh
Zero-point correction 0.139499 Eh
Thermal correction to Energy 0.149051 Eh
Thermal correction to Enthalpy 0.149995 Eh
Thermal correction to Gibbs Free Energy 0.101476 Eh
Sum of electronic and zero-point Energies -222.873178 Eh
Sum of electronic and thermal Energies -222.863627 Eh
Sum of electronic and thermal Enthalpies -222.862682 Eh
Sum of electronic and thermal Free Energies -222.911202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 0.6751 0.1447 0.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9046 -60.6913 -62.1556 3.3958 -0.5953 -0.6096

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