GENERAL INFO

Title: 000112138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 2 Cl 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: -643.134730220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9133 2.1764 -0.3409 2.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8180 -69.4464 -66.2680 -1.7955 1.3165 -0.0513

JOB |

Energies

Energy Value Units
SCF Done: -643.134706604 Eh
Zero-point correction 0.100822 Eh
Thermal correction to Energy 0.110177 Eh
Thermal correction to Enthalpy 0.111121 Eh
Thermal correction to Gibbs Free Energy 0.064395 Eh
Sum of electronic and zero-point Energies -643.033884 Eh
Sum of electronic and thermal Energies -643.024530 Eh
Sum of electronic and thermal Enthalpies -643.023585 Eh
Sum of electronic and thermal Free Energies -643.070312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 -2.3410 0.4333 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5676 -68.1965 -65.9233 -0.5206 -0.3653 -0.9179

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