GENERAL INFO

Title: 000028750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 1 Cl 2
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: -1050.48460077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2069 -1.5315 -1.1262 1.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4632 -59.5627 -56.6480 -0.1503 1.2182 -1.2229

JOB |

Energies

Energy Value Units
SCF Done: -1050.48457929 Eh
Zero-point correction 0.073971 Eh
Thermal correction to Energy 0.081668 Eh
Thermal correction to Enthalpy 0.082612 Eh
Thermal correction to Gibbs Free Energy 0.040139 Eh
Sum of electronic and zero-point Energies -1050.410608 Eh
Sum of electronic and thermal Energies -1050.402911 Eh
Sum of electronic and thermal Enthalpies -1050.401967 Eh
Sum of electronic and thermal Free Energies -1050.444440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4099 -1.4902 1.1258 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6980 -59.9867 -56.1298 -0.6181 -0.5582 1.0246

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