GENERAL INFO

Title: 000209416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 1
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: -871.378618864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 0.0383 0.6232 0.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7834 -123.9913 -128.8818 -0.7172 -0.1772 1.5479

JOB |

Energies

Energy Value Units
SCF Done: -871.378614932 Eh
Zero-point correction 0.461302 Eh
Thermal correction to Energy 0.484143 Eh
Thermal correction to Enthalpy 0.485087 Eh
Thermal correction to Gibbs Free Energy 0.405279 Eh
Sum of electronic and zero-point Energies -870.917313 Eh
Sum of electronic and thermal Energies -870.894472 Eh
Sum of electronic and thermal Enthalpies -870.893528 Eh
Sum of electronic and thermal Free Energies -870.973336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2349 0.1271 0.5942 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7212 -125.0480 -127.9783 -0.7733 0.1844 -2.3839

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