GENERAL INFO

Title: 000137875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -309.494917528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6811 1.3178 0.0000 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9830 -80.6312 -89.2335 -3.3505 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -309.494879077 Eh
Zero-point correction 0.095539 Eh
Thermal correction to Energy 0.106140 Eh
Thermal correction to Enthalpy 0.107084 Eh
Thermal correction to Gibbs Free Energy 0.056137 Eh
Sum of electronic and zero-point Energies -309.399340 Eh
Sum of electronic and thermal Energies -309.388739 Eh
Sum of electronic and thermal Enthalpies -309.387795 Eh
Sum of electronic and thermal Free Energies -309.438742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3865 1.6257 0.0000 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9364 -78.2649 -89.2335 -3.0508 -0.0001 0.0002

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