GENERAL INFO

Title: 000214718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClN2O
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: -1381.28336709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4620 0.4052 3.2045 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9102 -131.9228 -147.3275 1.0640 -3.3951 4.3097

JOB |

Energies

Energy Value Units
SCF Done: -1381.28326474 Eh
Zero-point correction 0.377850 Eh
Thermal correction to Energy 0.400996 Eh
Thermal correction to Enthalpy 0.401940 Eh
Thermal correction to Gibbs Free Energy 0.321010 Eh
Sum of electronic and zero-point Energies -1380.905415 Eh
Sum of electronic and thermal Energies -1380.882269 Eh
Sum of electronic and thermal Enthalpies -1380.881325 Eh
Sum of electronic and thermal Free Energies -1380.962254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2122 -0.9108 3.2046 3.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5186 -131.7026 -148.7526 3.5211 3.9870 -2.9701

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