GENERAL INFO

Title: 000291101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16BrCl3
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: -1821.48342408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 1.6793 -2.1890 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6743 -127.4287 -119.1086 -8.8826 -0.5495 2.9642

JOB |

Energies

Energy Value Units
SCF Done: -1821.48346969 Eh
Zero-point correction 0.248931 Eh
Thermal correction to Energy 0.264436 Eh
Thermal correction to Enthalpy 0.265380 Eh
Thermal correction to Gibbs Free Energy 0.204704 Eh
Sum of electronic and zero-point Energies -1821.234539 Eh
Sum of electronic and thermal Energies -1821.219033 Eh
Sum of electronic and thermal Enthalpies -1821.218089 Eh
Sum of electronic and thermal Free Energies -1821.278765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 2.2916 -2.0336 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0447 -119.7140 -118.1313 -3.6812 -0.3573 1.4255

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