GENERAL INFO

Title: 000221982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130320
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: -1036.61995026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2051 -2.2869 1.1489 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4227 -86.7284 -93.6483 -2.5122 -2.2978 -2.9896

JOB |

Energies

Energy Value Units
SCF Done: -1036.61990117 Eh
Zero-point correction 0.215500 Eh
Thermal correction to Energy 0.228406 Eh
Thermal correction to Enthalpy 0.229350 Eh
Thermal correction to Gibbs Free Energy 0.175656 Eh
Sum of electronic and zero-point Energies -1036.404401 Eh
Sum of electronic and thermal Energies -1036.391495 Eh
Sum of electronic and thermal Enthalpies -1036.390551 Eh
Sum of electronic and thermal Free Energies -1036.444245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 -2.4968 0.3076 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6534 -84.6494 -94.6766 -1.0571 -3.2856 -0.3627

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