GENERAL INFO

Title: 000104590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 O 1
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: -1002.75846900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3356 2.6217 1.8761 3.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4266 -140.5306 -150.5380 7.2213 6.0922 -6.0300

JOB |

Energies

Energy Value Units
SCF Done: -1002.75845656 Eh
Zero-point correction 0.484659 Eh
Thermal correction to Energy 0.510816 Eh
Thermal correction to Enthalpy 0.511760 Eh
Thermal correction to Gibbs Free Energy 0.428231 Eh
Sum of electronic and zero-point Energies -1002.273797 Eh
Sum of electronic and thermal Energies -1002.247641 Eh
Sum of electronic and thermal Enthalpies -1002.246697 Eh
Sum of electronic and thermal Free Energies -1002.330226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2787 -2.6358 -1.9254 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1044 -140.5901 -150.9746 -6.5359 -5.6372 -6.3606

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