GENERAL INFO

Title: 000299352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClNO
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: -1364.02580900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0243 -0.1813 -2.0543 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5498 -140.5843 -140.2730 -5.3794 5.0164 -3.6616

JOB |

Energies

Energy Value Units
SCF Done: -1364.02579600 Eh
Zero-point correction 0.367816 Eh
Thermal correction to Energy 0.389119 Eh
Thermal correction to Enthalpy 0.390063 Eh
Thermal correction to Gibbs Free Energy 0.314328 Eh
Sum of electronic and zero-point Energies -1363.657980 Eh
Sum of electronic and thermal Energies -1363.636677 Eh
Sum of electronic and thermal Enthalpies -1363.635733 Eh
Sum of electronic and thermal Free Energies -1363.711468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8063 1.5833 1.6060 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6520 -135.0076 -144.1246 6.6870 -1.3362 0.4361

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