GENERAL INFO

Title: 000257686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22ClNO
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: -1287.92069167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2754 3.9048 -1.6063 5.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0730 -135.0053 -129.0149 -20.5873 -10.9781 5.7870

JOB |

Energies

Energy Value Units
SCF Done: -1287.92074260 Eh
Zero-point correction 0.355338 Eh
Thermal correction to Energy 0.376763 Eh
Thermal correction to Enthalpy 0.377707 Eh
Thermal correction to Gibbs Free Energy 0.302737 Eh
Sum of electronic and zero-point Energies -1287.565405 Eh
Sum of electronic and thermal Energies -1287.543980 Eh
Sum of electronic and thermal Enthalpies -1287.543036 Eh
Sum of electronic and thermal Free Energies -1287.618006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7963 3.6922 0.7131 5.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2810 -131.0349 -127.9647 16.7090 -14.5307 -5.3159

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