GENERAL INFO

Title: 000215265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClN2O
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: -1419.34775598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3730 -0.6898 -3.1171 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4633 -135.7648 -151.8807 1.0367 -2.8107 4.3762

JOB |

Energies

Energy Value Units
SCF Done: -1419.34765650 Eh
Zero-point correction 0.386535 Eh
Thermal correction to Energy 0.408723 Eh
Thermal correction to Enthalpy 0.409667 Eh
Thermal correction to Gibbs Free Energy 0.330515 Eh
Sum of electronic and zero-point Energies -1418.961122 Eh
Sum of electronic and thermal Energies -1418.938934 Eh
Sum of electronic and thermal Enthalpies -1418.937989 Eh
Sum of electronic and thermal Free Energies -1419.017142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0005 -1.1464 -3.1239 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7744 -136.1401 -152.9936 4.9591 -2.9816 3.3216

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