GENERAL INFO

Title: 000283550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178386
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: -985.826163586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4550 2.9819 0.0623 5.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3870 -143.3850 -144.2305 -17.1098 -0.3181 0.0272

JOB |

Energies

Energy Value Units
SCF Done: -985.826162018 Eh
Zero-point correction 0.490893 Eh
Thermal correction to Energy 0.518263 Eh
Thermal correction to Enthalpy 0.519207 Eh
Thermal correction to Gibbs Free Energy 0.428788 Eh
Sum of electronic and zero-point Energies -985.335269 Eh
Sum of electronic and thermal Energies -985.307899 Eh
Sum of electronic and thermal Enthalpies -985.306955 Eh
Sum of electronic and thermal Free Energies -985.397374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4396 -3.0054 -0.0033 5.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4949 -143.6931 -144.2313 18.0289 0.0185 0.0234

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