GENERAL INFO

Title: 000093776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 Cl 1 O 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: -1087.47054732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8148 0.5238 1.5267 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0136 -100.5077 -115.3088 7.7530 -2.1695 -3.1321

JOB |

Energies

Energy Value Units
SCF Done: -1087.47054152 Eh
Zero-point correction 0.210109 Eh
Thermal correction to Energy 0.226270 Eh
Thermal correction to Enthalpy 0.227214 Eh
Thermal correction to Gibbs Free Energy 0.162846 Eh
Sum of electronic and zero-point Energies -1087.260433 Eh
Sum of electronic and thermal Energies -1087.244271 Eh
Sum of electronic and thermal Enthalpies -1087.243327 Eh
Sum of electronic and thermal Free Energies -1087.307695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 0.4077 -1.5149 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7233 -98.7287 -115.6451 -4.3373 -2.5324 3.1772

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