GENERAL INFO

Title: 000037841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 4 O 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: -860.245445830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0783 0.0023 0.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4580 -156.1055 -175.7453 -0.1880 -14.1901 -0.0605

JOB |

Energies

Energy Value Units
SCF Done: -860.245387686 Eh
Zero-point correction 0.281861 Eh
Thermal correction to Energy 0.307426 Eh
Thermal correction to Enthalpy 0.308370 Eh
Thermal correction to Gibbs Free Energy 0.221525 Eh
Sum of electronic and zero-point Energies -859.963527 Eh
Sum of electronic and thermal Energies -859.937961 Eh
Sum of electronic and thermal Enthalpies -859.937017 Eh
Sum of electronic and thermal Free Energies -860.023862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0756 0.0221 0.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3092 -157.5282 -176.5219 -3.8306 -14.6943 -5.2923

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