GENERAL INFO

Title: 000220961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrCl3
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: -1588.35716535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4476 -1.2870 0.4392 1.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4471 -84.8413 -83.5070 -2.1282 3.7042 1.0042

JOB |

Energies

Energy Value Units
SCF Done: -1588.35719873 Eh
Zero-point correction 0.119945 Eh
Thermal correction to Energy 0.131549 Eh
Thermal correction to Enthalpy 0.132493 Eh
Thermal correction to Gibbs Free Energy 0.080684 Eh
Sum of electronic and zero-point Energies -1588.237254 Eh
Sum of electronic and thermal Energies -1588.225650 Eh
Sum of electronic and thermal Enthalpies -1588.224705 Eh
Sum of electronic and thermal Free Energies -1588.276515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1856 1.2535 -0.6655 1.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9903 -83.3653 -83.1892 -1.5537 -0.6710 0.8629

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