GENERAL INFO

Title: 000064377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -885.277827634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1339 -2.7334 -2.3854 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6579 -126.2936 -126.7049 -2.6276 4.6619 -5.2798

JOB |

Energies

Energy Value Units
SCF Done: -885.277876481 Eh
Zero-point correction 0.423177 Eh
Thermal correction to Energy 0.443240 Eh
Thermal correction to Enthalpy 0.444184 Eh
Thermal correction to Gibbs Free Energy 0.372537 Eh
Sum of electronic and zero-point Energies -884.854700 Eh
Sum of electronic and thermal Energies -884.834636 Eh
Sum of electronic and thermal Enthalpies -884.833692 Eh
Sum of electronic and thermal Free Energies -884.905340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 -3.4079 0.6400 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8859 -130.3174 -122.0478 3.7461 3.6614 1.3610

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