GENERAL INFO

Title: 000156963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -2148.02573065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 -5.2565 0.7764 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1007 -136.5167 -140.6496 3.9281 5.1236 10.5857

JOB |

Energies

Energy Value Units
SCF Done: -2148.02564110 Eh
Zero-point correction 0.267738 Eh
Thermal correction to Energy 0.288674 Eh
Thermal correction to Enthalpy 0.289618 Eh
Thermal correction to Gibbs Free Energy 0.216529 Eh
Sum of electronic and zero-point Energies -2147.757903 Eh
Sum of electronic and thermal Energies -2147.736967 Eh
Sum of electronic and thermal Enthalpies -2147.736023 Eh
Sum of electronic and thermal Free Energies -2147.809112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7286 -5.2471 -0.7161 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9697 -137.3418 -135.8748 2.8702 5.0420 9.0577

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