GENERAL INFO

Title: 000055829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 O 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: -1129.87822403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5760 -0.3371 1.6999 1.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5709 -126.9422 -149.9556 -20.0790 2.1192 0.5271

JOB |

Energies

Energy Value Units
SCF Done: -1129.87817860 Eh
Zero-point correction 0.453278 Eh
Thermal correction to Energy 0.480967 Eh
Thermal correction to Enthalpy 0.481911 Eh
Thermal correction to Gibbs Free Energy 0.395005 Eh
Sum of electronic and zero-point Energies -1129.424900 Eh
Sum of electronic and thermal Energies -1129.397211 Eh
Sum of electronic and thermal Enthalpies -1129.396267 Eh
Sum of electronic and thermal Free Energies -1129.483173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 -0.3413 1.6926 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7332 -130.9564 -150.3797 -21.7759 1.1369 1.3390

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