GENERAL INFO

Title: 000064216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -884.085407334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1969 -2.5354 2.6527 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4314 -115.0914 -122.5547 -8.3369 -0.4939 -0.6558

JOB |

Energies

Energy Value Units
SCF Done: -884.085102376 Eh
Zero-point correction 0.403507 Eh
Thermal correction to Energy 0.420238 Eh
Thermal correction to Enthalpy 0.421182 Eh
Thermal correction to Gibbs Free Energy 0.359582 Eh
Sum of electronic and zero-point Energies -883.681595 Eh
Sum of electronic and thermal Energies -883.664864 Eh
Sum of electronic and thermal Enthalpies -883.663920 Eh
Sum of electronic and thermal Free Energies -883.725520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1824 -2.9206 -2.2415 4.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9314 -115.0408 -122.6703 8.0034 -1.8351 -0.4713

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