GENERAL INFO

Title: 000086790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 2 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: -677.830200819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 2.0836 1.0723 2.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8268 -66.1063 -68.2197 -0.4997 0.0939 -1.5145

JOB |

Energies

Energy Value Units
SCF Done: -677.830222139 Eh
Zero-point correction 0.055391 Eh
Thermal correction to Energy 0.063844 Eh
Thermal correction to Enthalpy 0.064789 Eh
Thermal correction to Gibbs Free Energy 0.018192 Eh
Sum of electronic and zero-point Energies -677.774831 Eh
Sum of electronic and thermal Energies -677.766378 Eh
Sum of electronic and thermal Enthalpies -677.765434 Eh
Sum of electronic and thermal Free Energies -677.812030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 -2.4311 -1.1263 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5837 -68.0620 -68.6797 -1.3188 0.3200 -2.4524

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