GENERAL INFO

Title: 000230150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.39690413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 -0.1558 -0.0822 0.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9041 -112.2189 -112.4404 4.0342 3.4944 -1.6506

JOB |

Energies

Energy Value Units
SCF Done: -1154.39691653 Eh
Zero-point correction 0.296709 Eh
Thermal correction to Energy 0.315519 Eh
Thermal correction to Enthalpy 0.316463 Eh
Thermal correction to Gibbs Free Energy 0.245706 Eh
Sum of electronic and zero-point Energies -1154.100207 Eh
Sum of electronic and thermal Energies -1154.081398 Eh
Sum of electronic and thermal Enthalpies -1154.080453 Eh
Sum of electronic and thermal Free Energies -1154.151210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 -0.1682 0.0457 0.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4674 -113.3411 -110.7030 6.3666 -0.0209 -0.1896

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