GENERAL INFO

Title: 000045388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28246
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: -996.971269808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1494 -1.0130 1.0311 1.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7352 -124.8086 -131.0813 -1.7887 -1.5164 -0.4284

JOB |

Energies

Energy Value Units
SCF Done: -996.971114747 Eh
Zero-point correction 0.393270 Eh
Thermal correction to Energy 0.413969 Eh
Thermal correction to Enthalpy 0.414913 Eh
Thermal correction to Gibbs Free Energy 0.338472 Eh
Sum of electronic and zero-point Energies -996.577844 Eh
Sum of electronic and thermal Energies -996.557146 Eh
Sum of electronic and thermal Enthalpies -996.556202 Eh
Sum of electronic and thermal Free Energies -996.632643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 0.7371 -1.2128 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0793 -125.3999 -130.6497 3.1126 0.6755 -1.7020

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