GENERAL INFO

Title: 000064895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 O 3
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: -1244.05527527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8034 -0.4041 -0.1829 0.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5182 -139.0514 -168.5238 17.2030 -5.4168 -9.8481

JOB |

Energies

Energy Value Units
SCF Done: -1244.05516884 Eh
Zero-point correction 0.473213 Eh
Thermal correction to Energy 0.501519 Eh
Thermal correction to Enthalpy 0.502463 Eh
Thermal correction to Gibbs Free Energy 0.408070 Eh
Sum of electronic and zero-point Energies -1243.581955 Eh
Sum of electronic and thermal Energies -1243.553650 Eh
Sum of electronic and thermal Enthalpies -1243.552706 Eh
Sum of electronic and thermal Free Energies -1243.647099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7237 -0.5227 -0.2132 0.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2686 -144.6489 -168.6965 19.1350 -6.7776 -8.6759

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