GENERAL INFO

Title: 000205872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N2O2
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: -965.003841933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -0.0012 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8509 -151.7497 -134.3756 -22.1968 3.0541 1.5016

JOB |

Energies

Energy Value Units
SCF Done: -965.003845712 Eh
Zero-point correction 0.497231 Eh
Thermal correction to Energy 0.523672 Eh
Thermal correction to Enthalpy 0.524616 Eh
Thermal correction to Gibbs Free Energy 0.436439 Eh
Sum of electronic and zero-point Energies -964.506615 Eh
Sum of electronic and thermal Energies -964.480174 Eh
Sum of electronic and thermal Enthalpies -964.479230 Eh
Sum of electronic and thermal Free Energies -964.567407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0012 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6780 -152.0115 -134.2863 22.2392 -2.3521 0.9139

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