GENERAL INFO

Title: 000155722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95866
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: -500.975674830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 0.0000 0.0000 0.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9661 -110.4431 -118.5573 -0.0012 0.0003 -3.8932

JOB |

Energies

Energy Value Units
SCF Done: -500.975680030 Eh
Zero-point correction 0.147673 Eh
Thermal correction to Energy 0.161451 Eh
Thermal correction to Enthalpy 0.162395 Eh
Thermal correction to Gibbs Free Energy 0.102899 Eh
Sum of electronic and zero-point Energies -500.828007 Eh
Sum of electronic and thermal Energies -500.814229 Eh
Sum of electronic and thermal Enthalpies -500.813285 Eh
Sum of electronic and thermal Free Energies -500.872781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 0.0000 0.0000 0.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7602 -111.1715 -117.8287 0.0000 0.0001 -4.5312

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