GENERAL INFO

Title: 000293687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O2
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: -920.911985866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 -0.4138 0.3009 0.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5610 -112.4647 -128.3246 -2.4638 -5.9135 2.6400

JOB |

Energies

Energy Value Units
SCF Done: -920.911961086 Eh
Zero-point correction 0.379828 Eh
Thermal correction to Energy 0.400450 Eh
Thermal correction to Enthalpy 0.401394 Eh
Thermal correction to Gibbs Free Energy 0.330400 Eh
Sum of electronic and zero-point Energies -920.532134 Eh
Sum of electronic and thermal Energies -920.511511 Eh
Sum of electronic and thermal Enthalpies -920.510567 Eh
Sum of electronic and thermal Free Energies -920.581561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 -0.4057 0.3174 0.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4485 -112.8010 -128.2485 -3.2055 -6.0968 1.7649

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