GENERAL INFO

Title: 000289876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Br2
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: -297.884639004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4129 1.5918 0.5003 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2910 -76.8392 -68.4192 -0.2509 -1.0855 -1.4486

JOB |

Energies

Energy Value Units
SCF Done: -297.884669284 Eh
Zero-point correction 0.130586 Eh
Thermal correction to Energy 0.138758 Eh
Thermal correction to Enthalpy 0.139703 Eh
Thermal correction to Gibbs Free Energy 0.095182 Eh
Sum of electronic and zero-point Energies -297.754084 Eh
Sum of electronic and thermal Energies -297.745911 Eh
Sum of electronic and thermal Enthalpies -297.744967 Eh
Sum of electronic and thermal Free Energies -297.789488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 2.8969 0.2903 2.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6981 -72.8124 -68.1705 0.6102 -0.2125 -0.7404

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