GENERAL INFO

Title: 000046593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1002.19975220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6743 11.3833 0.0328 11.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7675 -55.3086 -134.7533 18.1221 0.5593 6.4292

JOB |

Energies

Energy Value Units
SCF Done: -1002.19976403 Eh
Zero-point correction 0.491909 Eh
Thermal correction to Energy 0.519413 Eh
Thermal correction to Enthalpy 0.520357 Eh
Thermal correction to Gibbs Free Energy 0.430527 Eh
Sum of electronic and zero-point Energies -1001.707855 Eh
Sum of electronic and thermal Energies -1001.680351 Eh
Sum of electronic and thermal Enthalpies -1001.679407 Eh
Sum of electronic and thermal Free Energies -1001.769237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3396 11.7423 0.0001 12.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2070 -53.8439 -134.9413 -16.5941 -2.3635 -3.3044

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