GENERAL INFO

Title: 000053748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: -1079.13252284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 -1.7686 2.7802 3.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2128 -146.1724 -148.6701 -3.2916 5.3708 -0.0827

JOB |

Energies

Energy Value Units
SCF Done: -1079.13255266 Eh
Zero-point correction 0.513223 Eh
Thermal correction to Energy 0.540195 Eh
Thermal correction to Enthalpy 0.541139 Eh
Thermal correction to Gibbs Free Energy 0.454831 Eh
Sum of electronic and zero-point Energies -1078.619330 Eh
Sum of electronic and thermal Energies -1078.592357 Eh
Sum of electronic and thermal Enthalpies -1078.591413 Eh
Sum of electronic and thermal Free Energies -1078.677722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 2.3393 2.3292 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6886 -146.2704 -148.2675 -3.9890 -4.1106 -0.3128

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