GENERAL INFO

Title: 000154389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97726
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: -500.966709271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2541 -0.0005 -0.0001 3.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4549 -118.3535 -109.9808 0.0015 0.0016 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -500.966709276 Eh
Zero-point correction 0.147116 Eh
Thermal correction to Energy 0.161049 Eh
Thermal correction to Enthalpy 0.161993 Eh
Thermal correction to Gibbs Free Energy 0.101504 Eh
Sum of electronic and zero-point Energies -500.819594 Eh
Sum of electronic and thermal Energies -500.805660 Eh
Sum of electronic and thermal Enthalpies -500.804716 Eh
Sum of electronic and thermal Free Energies -500.865205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2541 0.0002 0.0001 3.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0005 -118.3535 -109.9808 -0.0008 -0.0017 -0.0018

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