GENERAL INFO

Title: 000029298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3
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: -903.229626218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8475 -3.2233 -1.4744 5.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3074 -126.3543 -131.1391 4.7059 -0.6487 2.5954

JOB |

Energies

Energy Value Units
SCF Done: -903.229532063 Eh
Zero-point correction 0.424613 Eh
Thermal correction to Energy 0.445824 Eh
Thermal correction to Enthalpy 0.446768 Eh
Thermal correction to Gibbs Free Energy 0.373398 Eh
Sum of electronic and zero-point Energies -902.804919 Eh
Sum of electronic and thermal Energies -902.783708 Eh
Sum of electronic and thermal Enthalpies -902.782764 Eh
Sum of electronic and thermal Free Energies -902.856134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0811 -2.9568 -1.4048 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1922 -126.1901 -131.2116 5.3550 -0.7864 2.3096

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