GENERAL INFO

Title: 000097980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 Cl 1 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: -665.053974083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0179 -2.1733 1.3129 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4462 -50.0706 -53.6350 1.2357 0.9697 -2.1081

JOB |

Energies

Energy Value Units
SCF Done: -665.053970545 Eh
Zero-point correction 0.064652 Eh
Thermal correction to Energy 0.071872 Eh
Thermal correction to Enthalpy 0.072816 Eh
Thermal correction to Gibbs Free Energy 0.030988 Eh
Sum of electronic and zero-point Energies -664.989319 Eh
Sum of electronic and thermal Energies -664.982098 Eh
Sum of electronic and thermal Enthalpies -664.981154 Eh
Sum of electronic and thermal Free Energies -665.022982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4822 1.8915 -2.1779 3.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1180 -49.6173 -51.9198 -0.6273 -2.2649 -3.7067

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