GENERAL INFO

Title: 000190116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3 O 3
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: -2223.16308872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 -1.2354 -1.1235 5.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4088 -137.4823 -154.8440 1.7500 2.0367 1.2521

JOB |

Energies

Energy Value Units
SCF Done: -2223.16306095 Eh
Zero-point correction 0.271017 Eh
Thermal correction to Energy 0.293467 Eh
Thermal correction to Enthalpy 0.294411 Eh
Thermal correction to Gibbs Free Energy 0.215107 Eh
Sum of electronic and zero-point Energies -2222.892044 Eh
Sum of electronic and thermal Energies -2222.869594 Eh
Sum of electronic and thermal Enthalpies -2222.868650 Eh
Sum of electronic and thermal Free Energies -2222.947954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1668 -1.3797 -1.0512 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8352 -137.2830 -155.0804 3.0832 2.4653 -0.1267

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