GENERAL INFO

Title: 000079184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51543
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: -638.563758502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 -0.0025 1.6636 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3454 -57.8114 -61.3217 0.0057 -0.6492 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -638.563709376 Eh
Zero-point correction 0.026799 Eh
Thermal correction to Energy 0.033081 Eh
Thermal correction to Enthalpy 0.034025 Eh
Thermal correction to Gibbs Free Energy -0.006761 Eh
Sum of electronic and zero-point Energies -638.536910 Eh
Sum of electronic and thermal Energies -638.530628 Eh
Sum of electronic and thermal Enthalpies -638.529684 Eh
Sum of electronic and thermal Free Energies -638.570470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 0.0029 -1.7548 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3963 -57.8115 -62.1798 0.0273 -2.0141 0.0110

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