GENERAL INFO

Title: 000207206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.346437214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 0.2540 1.4789 1.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7954 -131.6882 -130.5588 5.6178 0.0155 2.6592

JOB |

Energies

Energy Value Units
SCF Done: -945.346437235 Eh
Zero-point correction 0.443066 Eh
Thermal correction to Energy 0.465336 Eh
Thermal correction to Enthalpy 0.466281 Eh
Thermal correction to Gibbs Free Energy 0.389975 Eh
Sum of electronic and zero-point Energies -944.903371 Eh
Sum of electronic and thermal Energies -944.881101 Eh
Sum of electronic and thermal Enthalpies -944.880157 Eh
Sum of electronic and thermal Free Energies -944.956462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 0.9293 1.1110 1.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0704 -130.2651 -133.9146 3.4553 -2.4058 2.2026

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