GENERAL INFO

Title: 000059196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -997.071037232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0559 1.9403 -1.2326 6.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0853 -123.0637 -135.6821 5.7434 -2.4385 -1.1576

JOB |

Energies

Energy Value Units
SCF Done: -997.071001638 Eh
Zero-point correction 0.392249 Eh
Thermal correction to Energy 0.414558 Eh
Thermal correction to Enthalpy 0.415502 Eh
Thermal correction to Gibbs Free Energy 0.336687 Eh
Sum of electronic and zero-point Energies -996.678752 Eh
Sum of electronic and thermal Energies -996.656444 Eh
Sum of electronic and thermal Enthalpies -996.655500 Eh
Sum of electronic and thermal Free Energies -996.734315 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0278 -0.9324 2.1796 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7244 -121.5871 -136.4220 -0.8187 3.0865 2.7631

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