GENERAL INFO

Title: 000245083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.573483431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5230 -1.6741 -0.8356 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0648 -128.5981 -144.4636 8.9671 5.1582 -1.7733

JOB |

Energies

Energy Value Units
SCF Done: -979.573433393 Eh
Zero-point correction 0.447576 Eh
Thermal correction to Energy 0.472631 Eh
Thermal correction to Enthalpy 0.473575 Eh
Thermal correction to Gibbs Free Energy 0.389399 Eh
Sum of electronic and zero-point Energies -979.125857 Eh
Sum of electronic and thermal Energies -979.100802 Eh
Sum of electronic and thermal Enthalpies -979.099858 Eh
Sum of electronic and thermal Free Energies -979.184034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4710 1.8173 -0.6753 3.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3426 -128.7002 -144.0932 8.1311 -4.2441 3.0328

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