GENERAL INFO

Title: 000181179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 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: -1878.06450243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1920 1.2382 -0.8846 5.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8148 -87.9164 -109.7729 -5.0553 2.6457 -4.6699

JOB |

Energies

Energy Value Units
SCF Done: -1878.06447779 Eh
Zero-point correction 0.161366 Eh
Thermal correction to Energy 0.175691 Eh
Thermal correction to Enthalpy 0.176635 Eh
Thermal correction to Gibbs Free Energy 0.119102 Eh
Sum of electronic and zero-point Energies -1877.903112 Eh
Sum of electronic and thermal Energies -1877.888787 Eh
Sum of electronic and thermal Enthalpies -1877.887843 Eh
Sum of electronic and thermal Free Energies -1877.945375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2734 -0.6814 -1.0010 5.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9167 -89.5955 -109.2889 -6.3157 -3.6562 5.5365

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