GENERAL INFO

Title: 000016263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1
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: -321.975169925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9926 0.2226 0.0255 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9732 -54.0123 -67.8139 0.4749 -0.1101 -0.6477

JOB |

Energies

Energy Value Units
SCF Done: -321.975157102 Eh
Zero-point correction 0.121092 Eh
Thermal correction to Energy 0.129369 Eh
Thermal correction to Enthalpy 0.130313 Eh
Thermal correction to Gibbs Free Energy 0.086569 Eh
Sum of electronic and zero-point Energies -321.854066 Eh
Sum of electronic and thermal Energies -321.845788 Eh
Sum of electronic and thermal Enthalpies -321.844844 Eh
Sum of electronic and thermal Free Energies -321.888588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9979 0.1698 0.0013 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5182 -53.9451 -67.8459 0.0497 0.0120 -0.0015

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