GENERAL INFO

Title: 000207901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 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: -1094.90252777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7448 1.4494 2.6466 3.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6541 -158.2753 -153.2678 -1.9966 -6.1214 -0.8775

JOB |

Energies

Energy Value Units
SCF Done: -1094.90255198 Eh
Zero-point correction 0.484859 Eh
Thermal correction to Energy 0.512769 Eh
Thermal correction to Enthalpy 0.513713 Eh
Thermal correction to Gibbs Free Energy 0.423796 Eh
Sum of electronic and zero-point Energies -1094.417693 Eh
Sum of electronic and thermal Energies -1094.389783 Eh
Sum of electronic and thermal Enthalpies -1094.388839 Eh
Sum of electronic and thermal Free Energies -1094.478756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7884 -2.9961 -0.2574 3.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0667 -154.2904 -156.7836 -6.6689 -1.2074 -2.4974

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