GENERAL INFO

Title: 000064181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40192
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: -810.099723523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0207 -1.2157 1.1400 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4757 -112.3625 -118.9137 8.7838 -7.2521 0.3733

JOB |

Energies

Energy Value Units
SCF Done: -810.099585350 Eh
Zero-point correction 0.421397 Eh
Thermal correction to Energy 0.438905 Eh
Thermal correction to Enthalpy 0.439849 Eh
Thermal correction to Gibbs Free Energy 0.375311 Eh
Sum of electronic and zero-point Energies -809.678189 Eh
Sum of electronic and thermal Energies -809.660680 Eh
Sum of electronic and thermal Enthalpies -809.659736 Eh
Sum of electronic and thermal Free Energies -809.724275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0369 -1.0559 1.2767 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4684 -112.4737 -118.6537 7.6500 -8.2544 -0.5769

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