GENERAL INFO

Title: 000182420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -638.539537229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 0.0006 -1.5768 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2230 -57.8740 -57.3951 0.0015 -0.4072 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -638.539476341 Eh
Zero-point correction 0.025582 Eh
Thermal correction to Energy 0.032902 Eh
Thermal correction to Enthalpy 0.033847 Eh
Thermal correction to Gibbs Free Energy -0.008960 Eh
Sum of electronic and zero-point Energies -638.513894 Eh
Sum of electronic and thermal Energies -638.506574 Eh
Sum of electronic and thermal Enthalpies -638.505630 Eh
Sum of electronic and thermal Free Energies -638.548436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.8861 0.7339 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8754 -66.0322 -58.6292 0.0042 0.0013 -3.1743

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