GENERAL INFO

Title: 000035404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 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: -810.149391272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7066 3.0539 -0.5232 3.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7189 -118.0681 -118.0763 0.5581 -3.4444 -4.1054

JOB |

Energies

Energy Value Units
SCF Done: -810.149254933 Eh
Zero-point correction 0.419603 Eh
Thermal correction to Energy 0.438350 Eh
Thermal correction to Enthalpy 0.439294 Eh
Thermal correction to Gibbs Free Energy 0.371564 Eh
Sum of electronic and zero-point Energies -809.729652 Eh
Sum of electronic and thermal Energies -809.710905 Eh
Sum of electronic and thermal Enthalpies -809.709961 Eh
Sum of electronic and thermal Free Energies -809.777691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6572 -3.0145 0.7617 3.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5651 -115.2625 -120.9188 1.4038 3.2581 2.5034

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