GENERAL INFO

Title: 000056086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1168.89043071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0950 0.4225 0.7469 2.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0324 -156.1502 -166.0622 15.6930 -8.8737 6.5478

JOB |

Energies

Energy Value Units
SCF Done: -1168.89040690 Eh
Zero-point correction 0.473230 Eh
Thermal correction to Energy 0.498390 Eh
Thermal correction to Enthalpy 0.499334 Eh
Thermal correction to Gibbs Free Energy 0.414797 Eh
Sum of electronic and zero-point Energies -1168.417177 Eh
Sum of electronic and thermal Energies -1168.392017 Eh
Sum of electronic and thermal Enthalpies -1168.391073 Eh
Sum of electronic and thermal Free Energies -1168.475609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0849 -0.4853 0.7375 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0917 -155.6573 -166.6909 15.2707 9.8916 -5.7520

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