GENERAL INFO

Title: 000268165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Br2
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: -299.116797537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0322 -1.5898 -0.5136 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1445 -78.4987 -70.8433 -1.5703 0.4839 -0.9046

JOB |

Energies

Energy Value Units
SCF Done: -299.116826997 Eh
Zero-point correction 0.154512 Eh
Thermal correction to Energy 0.163027 Eh
Thermal correction to Enthalpy 0.163971 Eh
Thermal correction to Gibbs Free Energy 0.118653 Eh
Sum of electronic and zero-point Energies -298.962315 Eh
Sum of electronic and thermal Energies -298.953800 Eh
Sum of electronic and thermal Enthalpies -298.952856 Eh
Sum of electronic and thermal Free Energies -298.998174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 3.3928 0.2825 3.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6826 -71.4541 -70.7139 0.9369 -0.4788 -0.0523

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