GENERAL INFO

Title: 000016150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 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: -1763.67919204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 0.3737 -1.0436 1.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8268 -88.6014 -90.6771 -3.8314 -6.1459 -4.1235

JOB |

Energies

Energy Value Units
SCF Done: -1763.67914669 Eh
Zero-point correction 0.129334 Eh
Thermal correction to Energy 0.141164 Eh
Thermal correction to Enthalpy 0.142108 Eh
Thermal correction to Gibbs Free Energy 0.090121 Eh
Sum of electronic and zero-point Energies -1763.549812 Eh
Sum of electronic and thermal Energies -1763.537983 Eh
Sum of electronic and thermal Enthalpies -1763.537038 Eh
Sum of electronic and thermal Free Energies -1763.589026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 0.4847 -0.9954 1.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9447 -87.8237 -90.9034 -3.6380 -5.8374 -3.6676

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