GENERAL INFO

Title: 000014731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9135
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: -1244.00387440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9054 0.9364 -0.9001 5.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8836 -159.1445 -169.8255 19.5458 -4.6393 1.1438

JOB |

Energies

Energy Value Units
SCF Done: -1244.00381133 Eh
Zero-point correction 0.473583 Eh
Thermal correction to Energy 0.501870 Eh
Thermal correction to Enthalpy 0.502814 Eh
Thermal correction to Gibbs Free Energy 0.409279 Eh
Sum of electronic and zero-point Energies -1243.530229 Eh
Sum of electronic and thermal Energies -1243.501941 Eh
Sum of electronic and thermal Enthalpies -1243.500997 Eh
Sum of electronic and thermal Free Energies -1243.594533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9074 -1.0831 -0.7033 5.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3726 -159.8519 -169.2623 20.1875 1.6421 -2.0899

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