GENERAL INFO

Title: 000282088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2
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: -338.301190828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 -2.7488 -0.0001 4.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1752 -79.7535 -81.4839 -4.5038 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -338.301221963 Eh
Zero-point correction 0.173370 Eh
Thermal correction to Energy 0.187120 Eh
Thermal correction to Enthalpy 0.188065 Eh
Thermal correction to Gibbs Free Energy 0.131649 Eh
Sum of electronic and zero-point Energies -338.127851 Eh
Sum of electronic and thermal Energies -338.114101 Eh
Sum of electronic and thermal Enthalpies -338.113157 Eh
Sum of electronic and thermal Free Energies -338.169573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0027 0.0000 0.7474 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0219 -81.4868 -74.6953 0.0000 -1.7029 0.0000

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