GENERAL INFO

Title: 000086979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 3 Cl 1 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: -765.729693361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5356 0.7719 -0.0009 1.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3488 -87.5821 -83.2413 3.7951 0.0023 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -765.729713965 Eh
Zero-point correction 0.048225 Eh
Thermal correction to Energy 0.059320 Eh
Thermal correction to Enthalpy 0.060265 Eh
Thermal correction to Gibbs Free Energy 0.006129 Eh
Sum of electronic and zero-point Energies -765.681489 Eh
Sum of electronic and thermal Energies -765.670394 Eh
Sum of electronic and thermal Enthalpies -765.669449 Eh
Sum of electronic and thermal Free Energies -765.723585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6300 0.5468 -0.0031 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1006 -88.3567 -83.2414 4.5593 -0.0186 0.0201

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