GENERAL INFO

Title: 000145968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 2
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: -985.673603888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9866 -0.3405 3.0447 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2871 -145.8637 -135.6185 2.3343 4.1279 8.5243

JOB |

Energies

Energy Value Units
SCF Done: -985.673470723 Eh
Zero-point correction 0.484524 Eh
Thermal correction to Energy 0.512212 Eh
Thermal correction to Enthalpy 0.513157 Eh
Thermal correction to Gibbs Free Energy 0.421290 Eh
Sum of electronic and zero-point Energies -985.188947 Eh
Sum of electronic and thermal Energies -985.161258 Eh
Sum of electronic and thermal Enthalpies -985.160314 Eh
Sum of electronic and thermal Free Energies -985.252180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8279 0.0768 -3.1095 3.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8495 -144.3990 -135.3014 -2.4619 -1.5140 9.2004

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