GENERAL INFO

Title: 000223191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33NO2
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: -985.806384312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5050 3.8262 -2.4164 5.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3727 -151.1884 -142.7711 -4.7787 2.2523 2.8702

JOB |

Energies

Energy Value Units
SCF Done: -985.806398159 Eh
Zero-point correction 0.491751 Eh
Thermal correction to Energy 0.516110 Eh
Thermal correction to Enthalpy 0.517054 Eh
Thermal correction to Gibbs Free Energy 0.439389 Eh
Sum of electronic and zero-point Energies -985.314647 Eh
Sum of electronic and thermal Energies -985.290288 Eh
Sum of electronic and thermal Enthalpies -985.289344 Eh
Sum of electronic and thermal Free Energies -985.367009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3628 3.9698 2.3867 5.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9191 -151.4085 -142.8809 5.5982 2.0698 -3.1380

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