GENERAL INFO

Title: 000040112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 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: -946.551235849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7082 -1.6860 -0.1346 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5534 -129.7958 -134.5944 10.7380 16.2687 -3.8103

JOB |

Energies

Energy Value Units
SCF Done: -946.551219814 Eh
Zero-point correction 0.469369 Eh
Thermal correction to Energy 0.490673 Eh
Thermal correction to Enthalpy 0.491617 Eh
Thermal correction to Gibbs Free Energy 0.422097 Eh
Sum of electronic and zero-point Energies -946.081850 Eh
Sum of electronic and thermal Energies -946.060547 Eh
Sum of electronic and thermal Enthalpies -946.059603 Eh
Sum of electronic and thermal Free Energies -946.129123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6975 1.6996 0.1709 3.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7217 -129.7665 -134.8444 -10.7214 -16.5415 -3.8993

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