GENERAL INFO

Title: 000239448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.62092053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5325 1.6282 0.8946 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6017 -96.4251 -90.2743 -5.1812 0.7198 -0.3187

JOB |

Energies

Energy Value Units
SCF Done: -1036.62090869 Eh
Zero-point correction 0.216252 Eh
Thermal correction to Energy 0.229388 Eh
Thermal correction to Enthalpy 0.230332 Eh
Thermal correction to Gibbs Free Energy 0.173223 Eh
Sum of electronic and zero-point Energies -1036.404657 Eh
Sum of electronic and thermal Energies -1036.391520 Eh
Sum of electronic and thermal Enthalpies -1036.390576 Eh
Sum of electronic and thermal Free Energies -1036.447685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 -1.8999 -0.8705 2.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9167 -93.4601 -90.1365 7.9871 -0.5712 0.5296

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