GENERAL INFO

Title: 000181212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -500.968996662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4807 0.3253 -0.0001 1.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6456 -117.9020 -110.0134 -5.1793 -0.0005 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -500.968997473 Eh
Zero-point correction 0.147190 Eh
Thermal correction to Energy 0.160225 Eh
Thermal correction to Enthalpy 0.161169 Eh
Thermal correction to Gibbs Free Energy 0.103631 Eh
Sum of electronic and zero-point Energies -500.821808 Eh
Sum of electronic and thermal Energies -500.808773 Eh
Sum of electronic and thermal Enthalpies -500.807828 Eh
Sum of electronic and thermal Free Energies -500.865367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 0.4826 0.0001 1.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3764 -116.7575 -110.0141 5.2018 -0.0008 0.0031

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