GENERAL INFO

Title: 000050884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 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: -1170.06795594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 1.9670 -2.0855 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4809 -158.2410 -158.0946 3.2501 2.3734 -8.4552

JOB |

Energies

Energy Value Units
SCF Done: -1170.06794252 Eh
Zero-point correction 0.490300 Eh
Thermal correction to Energy 0.518753 Eh
Thermal correction to Enthalpy 0.519697 Eh
Thermal correction to Gibbs Free Energy 0.427065 Eh
Sum of electronic and zero-point Energies -1169.577643 Eh
Sum of electronic and thermal Energies -1169.549189 Eh
Sum of electronic and thermal Enthalpies -1169.548245 Eh
Sum of electronic and thermal Free Energies -1169.640878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4715 -1.9690 -2.0395 2.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6671 -158.9033 -158.6597 0.8071 -0.6570 8.6519

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