GENERAL INFO

Title: 000156314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -901.102673934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1724 2.7401 -0.7484 5.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9223 -105.1172 -132.6281 -21.3913 6.7237 -1.1987

JOB |

Energies

Energy Value Units
SCF Done: -901.102669511 Eh
Zero-point correction 0.392479 Eh
Thermal correction to Energy 0.414057 Eh
Thermal correction to Enthalpy 0.415001 Eh
Thermal correction to Gibbs Free Energy 0.338295 Eh
Sum of electronic and zero-point Energies -900.710190 Eh
Sum of electronic and thermal Energies -900.688613 Eh
Sum of electronic and thermal Enthalpies -900.687668 Eh
Sum of electronic and thermal Free Energies -900.764375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1803 -2.6200 -1.0685 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8154 -104.1598 -133.0687 -20.5107 -8.7361 2.1040

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