GENERAL INFO

Title: 000211989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125585
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: -985.759692800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7405 -0.0378 -0.0319 3.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5692 -139.4962 -137.9013 0.1045 3.9962 -6.6139

JOB |

Energies

Energy Value Units
SCF Done: -985.759664180 Eh
Zero-point correction 0.489033 Eh
Thermal correction to Energy 0.515194 Eh
Thermal correction to Enthalpy 0.516139 Eh
Thermal correction to Gibbs Free Energy 0.430871 Eh
Sum of electronic and zero-point Energies -985.270631 Eh
Sum of electronic and thermal Energies -985.244470 Eh
Sum of electronic and thermal Enthalpies -985.243526 Eh
Sum of electronic and thermal Free Energies -985.328793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7293 -0.0594 0.3073 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9263 -132.3195 -145.7146 -2.8201 2.7244 -1.3514

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