GENERAL INFO

Title: 000244139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Br2Cl2
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: -1102.51394343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0013 1.1210 1.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2270 -82.5606 -78.3960 -0.9363 -0.0180 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1102.51393785 Eh
Zero-point correction 0.093349 Eh
Thermal correction to Energy 0.103626 Eh
Thermal correction to Enthalpy 0.104570 Eh
Thermal correction to Gibbs Free Energy 0.053543 Eh
Sum of electronic and zero-point Energies -1102.420589 Eh
Sum of electronic and thermal Energies -1102.410312 Eh
Sum of electronic and thermal Enthalpies -1102.409368 Eh
Sum of electronic and thermal Free Energies -1102.460394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 1.1208 1.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2903 -83.4959 -77.7907 3.5759 0.0001 0.0001

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