GENERAL INFO

Title: 000287792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H37N3O
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: -984.373515066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4297 1.2474 -4.0654 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5587 -142.0751 -147.1032 0.1613 -20.9214 2.5399

JOB |

Energies

Energy Value Units
SCF Done: -984.373437435 Eh
Zero-point correction 0.539165 Eh
Thermal correction to Energy 0.564980 Eh
Thermal correction to Enthalpy 0.565924 Eh
Thermal correction to Gibbs Free Energy 0.479572 Eh
Sum of electronic and zero-point Energies -983.834273 Eh
Sum of electronic and thermal Energies -983.808458 Eh
Sum of electronic and thermal Enthalpies -983.807513 Eh
Sum of electronic and thermal Free Energies -983.893866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 1.6188 3.9360 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2441 -142.4432 -147.2501 -2.2787 -21.3869 -2.7685

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