GENERAL INFO

Title: 000033916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21547
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: -309.496142674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8697 0.0001 -0.0331 0.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3385 -86.1305 -89.2834 0.0000 -0.0274 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.496142916 Eh
Zero-point correction 0.095228 Eh
Thermal correction to Energy 0.105164 Eh
Thermal correction to Enthalpy 0.106108 Eh
Thermal correction to Gibbs Free Energy 0.056422 Eh
Sum of electronic and zero-point Energies -309.400915 Eh
Sum of electronic and thermal Energies -309.390979 Eh
Sum of electronic and thermal Enthalpies -309.390035 Eh
Sum of electronic and thermal Free Energies -309.439721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8698 -0.0001 0.0293 0.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0518 -86.1304 -89.2841 0.0000 -0.0018 0.0001

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