GENERAL INFO

Title: 000262982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br3
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: -388.004389077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.0019 -0.0351 0.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6449 -96.6744 -101.6029 -0.0032 0.0016 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -388.004413490 Eh
Zero-point correction 0.149462 Eh
Thermal correction to Energy 0.161295 Eh
Thermal correction to Enthalpy 0.162239 Eh
Thermal correction to Gibbs Free Energy 0.108660 Eh
Sum of electronic and zero-point Energies -387.854952 Eh
Sum of electronic and thermal Energies -387.843119 Eh
Sum of electronic and thermal Enthalpies -387.842175 Eh
Sum of electronic and thermal Free Energies -387.895754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.0030 0.0350 0.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6442 -96.6729 -101.6064 0.0103 0.0042 -0.0068

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