GENERAL INFO

Title: 000093108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 3 O 1
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: -231.202540448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5542 -0.4789 0.0079 0.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9526 -69.5241 -67.4201 3.8266 -0.0343 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -231.202494851 Eh
Zero-point correction 0.053369 Eh
Thermal correction to Energy 0.062194 Eh
Thermal correction to Enthalpy 0.063138 Eh
Thermal correction to Gibbs Free Energy 0.015860 Eh
Sum of electronic and zero-point Energies -231.149126 Eh
Sum of electronic and thermal Energies -231.140301 Eh
Sum of electronic and thermal Enthalpies -231.139356 Eh
Sum of electronic and thermal Free Energies -231.186635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7127 0.0019 -0.1699 0.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3137 -67.4191 -73.8059 -0.0055 3.6323 0.0095

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