GENERAL INFO

Title: 000236113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.12550993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8148 -0.7110 -1.4929 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8279 -99.4506 -102.9310 -0.0327 -0.6679 -2.6244

JOB |

Energies

Energy Value Units
SCF Done: -1115.12555476 Eh
Zero-point correction 0.271086 Eh
Thermal correction to Energy 0.286825 Eh
Thermal correction to Enthalpy 0.287769 Eh
Thermal correction to Gibbs Free Energy 0.227322 Eh
Sum of electronic and zero-point Energies -1114.854469 Eh
Sum of electronic and thermal Energies -1114.838730 Eh
Sum of electronic and thermal Enthalpies -1114.837785 Eh
Sum of electronic and thermal Free Energies -1114.898232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8162 0.1920 -1.6397 5.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4968 -98.0352 -104.1884 0.2143 -1.2253 0.0969

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