GENERAL INFO

Title: 000181211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106296
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: -500.970507567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6607 -0.9533 -1.6378 2.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7189 -117.8668 -114.0076 3.0607 -6.5321 1.6439

JOB |

Energies

Energy Value Units
SCF Done: -500.970544527 Eh
Zero-point correction 0.147570 Eh
Thermal correction to Energy 0.161347 Eh
Thermal correction to Enthalpy 0.162291 Eh
Thermal correction to Gibbs Free Energy 0.102896 Eh
Sum of electronic and zero-point Energies -500.822974 Eh
Sum of electronic and thermal Energies -500.809198 Eh
Sum of electronic and thermal Enthalpies -500.808254 Eh
Sum of electronic and thermal Free Energies -500.867648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7991 1.4613 1.1205 2.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5081 -115.2977 -114.4379 -0.3346 7.2419 3.5737

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