GENERAL INFO

Title: 000291165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O
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: -845.782555022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 4.8751 3.0272 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5681 -128.6279 -121.0555 -4.3188 -2.8988 -2.7185

JOB |

Energies

Energy Value Units
SCF Done: -845.782565426 Eh
Zero-point correction 0.375516 Eh
Thermal correction to Energy 0.394906 Eh
Thermal correction to Enthalpy 0.395850 Eh
Thermal correction to Gibbs Free Energy 0.326680 Eh
Sum of electronic and zero-point Energies -845.407050 Eh
Sum of electronic and thermal Energies -845.387659 Eh
Sum of electronic and thermal Enthalpies -845.386715 Eh
Sum of electronic and thermal Free Energies -845.455886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3480 5.1020 2.4930 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6364 -128.7564 -120.6240 -6.9797 -3.0565 -1.8379

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