GENERAL INFO

Title: 000191868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 2
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: -945.316339726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 3.3285 1.8769 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3429 -158.7317 -126.8394 0.6916 -0.3765 -5.9335

JOB |

Energies

Energy Value Units
SCF Done: -945.316308110 Eh
Zero-point correction 0.441920 Eh
Thermal correction to Energy 0.465109 Eh
Thermal correction to Enthalpy 0.466053 Eh
Thermal correction to Gibbs Free Energy 0.384513 Eh
Sum of electronic and zero-point Energies -944.874388 Eh
Sum of electronic and thermal Energies -944.851199 Eh
Sum of electronic and thermal Enthalpies -944.850255 Eh
Sum of electronic and thermal Free Energies -944.931795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3567 -3.3412 1.7121 3.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9649 -159.1969 -126.3688 1.7866 0.5253 4.5254

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