GENERAL INFO

Title: 000189505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1039.89149238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5373 -0.7381 2.1133 5.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8803 -140.3644 -144.5405 7.4280 4.4264 -5.1777

JOB |

Energies

Energy Value Units
SCF Done: -1039.89114488 Eh
Zero-point correction 0.486227 Eh
Thermal correction to Energy 0.510938 Eh
Thermal correction to Enthalpy 0.511882 Eh
Thermal correction to Gibbs Free Energy 0.428882 Eh
Sum of electronic and zero-point Energies -1039.404918 Eh
Sum of electronic and thermal Energies -1039.380207 Eh
Sum of electronic and thermal Enthalpies -1039.379263 Eh
Sum of electronic and thermal Free Energies -1039.462263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4907 -1.1285 2.0399 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3871 -138.2316 -146.3315 6.4425 4.9439 -3.3221

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