GENERAL INFO

Title: 000019661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15403
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: -923.262592145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2379 -1.4077 0.6417 3.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1838 -122.3544 -126.2778 -3.1636 -0.3627 -0.5156

JOB |

Energies

Energy Value Units
SCF Done: -923.262467578 Eh
Zero-point correction 0.425416 Eh
Thermal correction to Energy 0.447769 Eh
Thermal correction to Enthalpy 0.448714 Eh
Thermal correction to Gibbs Free Energy 0.369504 Eh
Sum of electronic and zero-point Energies -922.837052 Eh
Sum of electronic and thermal Energies -922.814698 Eh
Sum of electronic and thermal Enthalpies -922.813754 Eh
Sum of electronic and thermal Free Energies -922.892964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2730 1.4207 -0.3908 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1321 -122.7006 -126.3551 3.2476 1.1209 0.2879

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