GENERAL INFO

Title: 000207843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO
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: -909.444668447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4663 -1.6422 -1.1166 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4160 -130.2419 -131.4515 2.0812 -0.9168 -4.2018

JOB |

Energies

Energy Value Units
SCF Done: -909.444736435 Eh
Zero-point correction 0.470056 Eh
Thermal correction to Energy 0.491499 Eh
Thermal correction to Enthalpy 0.492443 Eh
Thermal correction to Gibbs Free Energy 0.418860 Eh
Sum of electronic and zero-point Energies -908.974680 Eh
Sum of electronic and thermal Energies -908.953237 Eh
Sum of electronic and thermal Enthalpies -908.952293 Eh
Sum of electronic and thermal Free Energies -909.025876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3569 -1.7388 -1.1092 2.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9112 -130.2754 -131.4911 1.0867 -0.5328 -4.3735

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