GENERAL INFO

Title: 000052084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.329896503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8302 -5.7767 -0.1267 6.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3164 -122.2027 -130.7662 4.9215 -0.1893 -2.5692

JOB |

Energies

Energy Value Units
SCF Done: -923.329858250 Eh
Zero-point correction 0.423696 Eh
Thermal correction to Energy 0.447622 Eh
Thermal correction to Enthalpy 0.448566 Eh
Thermal correction to Gibbs Free Energy 0.366003 Eh
Sum of electronic and zero-point Energies -922.906162 Eh
Sum of electronic and thermal Energies -922.882237 Eh
Sum of electronic and thermal Enthalpies -922.881292 Eh
Sum of electronic and thermal Free Energies -922.963855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4610 4.5702 -1.9683 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6009 -125.2297 -132.3557 2.3409 0.0788 0.8900

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