GENERAL INFO

Title: 000097652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Br 2
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: -566.699174577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0007 0.0015 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2697 -110.3031 -118.4122 9.1368 -4.6436 1.8625

JOB |

Energies

Energy Value Units
SCF Done: -566.699079497 Eh
Zero-point correction 0.214415 Eh
Thermal correction to Energy 0.229185 Eh
Thermal correction to Enthalpy 0.230129 Eh
Thermal correction to Gibbs Free Energy 0.168228 Eh
Sum of electronic and zero-point Energies -566.484664 Eh
Sum of electronic and thermal Energies -566.469894 Eh
Sum of electronic and thermal Enthalpies -566.468950 Eh
Sum of electronic and thermal Free Energies -566.530851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0007 -0.0015 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8110 -101.8694 -118.3088 -12.2701 4.8537 0.3051

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