GENERAL INFO

Title: 000221875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130419
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: -779.446148137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7070 -0.7190 3.0862 4.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8513 -60.5030 -65.5999 7.7272 -0.6237 -2.0437

JOB |

Energies

Energy Value Units
SCF Done: -779.446156458 Eh
Zero-point correction 0.097341 Eh
Thermal correction to Energy 0.106819 Eh
Thermal correction to Enthalpy 0.107764 Eh
Thermal correction to Gibbs Free Energy 0.057085 Eh
Sum of electronic and zero-point Energies -779.348815 Eh
Sum of electronic and thermal Energies -779.339337 Eh
Sum of electronic and thermal Enthalpies -779.338393 Eh
Sum of electronic and thermal Free Energies -779.389072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 2.2602 -2.5769 4.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1968 -56.6242 -66.1329 -6.2029 -4.1211 -0.6087

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