GENERAL INFO

Title: 000215435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2
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: -997.026307749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6528 0.7577 -0.3107 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0598 -131.2352 -126.5388 -1.5167 3.7746 2.7277

JOB |

Energies

Energy Value Units
SCF Done: -997.026264722 Eh
Zero-point correction 0.391007 Eh
Thermal correction to Energy 0.413017 Eh
Thermal correction to Enthalpy 0.413961 Eh
Thermal correction to Gibbs Free Energy 0.339504 Eh
Sum of electronic and zero-point Energies -996.635258 Eh
Sum of electronic and thermal Energies -996.613248 Eh
Sum of electronic and thermal Enthalpies -996.612304 Eh
Sum of electronic and thermal Free Energies -996.686760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6783 0.6955 -0.3204 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9905 -131.6836 -126.4409 -1.6467 4.4497 1.8325

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