GENERAL INFO

Title: 000229907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6BrClO2
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: -779.448276694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2255 -0.6103 0.7727 1.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3170 -61.4271 -65.7259 10.7695 -2.7720 -4.4479

JOB |

Energies

Energy Value Units
SCF Done: -779.448302407 Eh
Zero-point correction 0.097665 Eh
Thermal correction to Energy 0.107073 Eh
Thermal correction to Enthalpy 0.108017 Eh
Thermal correction to Gibbs Free Energy 0.058795 Eh
Sum of electronic and zero-point Energies -779.350637 Eh
Sum of electronic and thermal Energies -779.341230 Eh
Sum of electronic and thermal Enthalpies -779.340286 Eh
Sum of electronic and thermal Free Energies -779.389508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0141 -0.5356 1.0750 1.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8430 -70.1335 -56.1061 3.4047 9.5260 -0.8559

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