GENERAL INFO

Title: 000216610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126682
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: -1419.30441629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1418 3.9643 -0.7155 4.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7036 -151.4554 -138.8769 11.2916 4.0935 -3.3250

JOB |

Energies

Energy Value Units
SCF Done: -1419.30432066 Eh
Zero-point correction 0.388424 Eh
Thermal correction to Energy 0.409410 Eh
Thermal correction to Enthalpy 0.410354 Eh
Thermal correction to Gibbs Free Energy 0.336337 Eh
Sum of electronic and zero-point Energies -1418.915897 Eh
Sum of electronic and thermal Energies -1418.894911 Eh
Sum of electronic and thermal Enthalpies -1418.893967 Eh
Sum of electronic and thermal Free Energies -1418.967984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9605 3.7557 1.5823 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7090 -149.5463 -138.2514 -10.5528 1.0284 -0.3740

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