GENERAL INFO

Title: 000100985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 3
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: -348.753635645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3721 1.3708 0.2130 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3948 -88.1873 -94.8394 -0.7635 1.3719 1.6065

JOB |

Energies

Energy Value Units
SCF Done: -348.753632664 Eh
Zero-point correction 0.124900 Eh
Thermal correction to Energy 0.136499 Eh
Thermal correction to Enthalpy 0.137443 Eh
Thermal correction to Gibbs Free Energy 0.082756 Eh
Sum of electronic and zero-point Energies -348.628732 Eh
Sum of electronic and thermal Energies -348.617133 Eh
Sum of electronic and thermal Enthalpies -348.616189 Eh
Sum of electronic and thermal Free Energies -348.670876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3592 -1.3662 0.3042 1.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7418 -87.5047 -94.5624 -1.4306 -1.1808 -2.2916

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