GENERAL INFO

Title: 000190460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.890270947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1738 -0.4403 0.3197 1.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3717 -125.7547 -125.5609 7.1020 10.2657 -8.1586

JOB |

Energies

Energy Value Units
SCF Done: -921.890210853 Eh
Zero-point correction 0.390071 Eh
Thermal correction to Energy 0.410773 Eh
Thermal correction to Enthalpy 0.411718 Eh
Thermal correction to Gibbs Free Energy 0.339072 Eh
Sum of electronic and zero-point Energies -921.500140 Eh
Sum of electronic and thermal Energies -921.479437 Eh
Sum of electronic and thermal Enthalpies -921.478493 Eh
Sum of electronic and thermal Free Energies -921.551139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0862 -0.6766 0.1881 1.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3621 -122.7848 -125.3713 2.4122 10.4742 -5.7420

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