GENERAL INFO

Title: 000283012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34N2O
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: -927.846014201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3288 -3.8409 -3.4632 5.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7351 -135.7613 -144.7913 4.7062 8.3310 -1.2328

JOB |

Energies

Energy Value Units
SCF Done: -927.846018841 Eh
Zero-point correction 0.496669 Eh
Thermal correction to Energy 0.522767 Eh
Thermal correction to Enthalpy 0.523711 Eh
Thermal correction to Gibbs Free Energy 0.436375 Eh
Sum of electronic and zero-point Energies -927.349350 Eh
Sum of electronic and thermal Energies -927.323252 Eh
Sum of electronic and thermal Enthalpies -927.322308 Eh
Sum of electronic and thermal Free Energies -927.409644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6184 -3.5552 3.0020 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2720 -133.6737 -142.5305 -3.8128 8.9046 -0.7323

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