GENERAL INFO

Title: 000299364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188133
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: -1364.02696334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 -1.9586 -0.3051 1.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0446 -140.6598 -137.8019 10.9885 -7.0734 -6.8645

JOB |

Energies

Energy Value Units
SCF Done: -1364.02686065 Eh
Zero-point correction 0.367766 Eh
Thermal correction to Energy 0.389143 Eh
Thermal correction to Enthalpy 0.390087 Eh
Thermal correction to Gibbs Free Energy 0.314087 Eh
Sum of electronic and zero-point Energies -1363.659095 Eh
Sum of electronic and thermal Energies -1363.637718 Eh
Sum of electronic and thermal Enthalpies -1363.636773 Eh
Sum of electronic and thermal Free Energies -1363.712774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 -1.8709 -0.6624 1.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0733 -136.6533 -140.5723 9.6791 -5.4145 -6.8992

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