GENERAL INFO

Title: 000225018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N3O
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: -1058.06381835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0471 -2.1430 4.8214 6.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4395 -149.4407 -153.8482 10.0185 -3.2547 0.0933

JOB |

Energies

Energy Value Units
SCF Done: -1058.06368367 Eh
Zero-point correction 0.501990 Eh
Thermal correction to Energy 0.528997 Eh
Thermal correction to Enthalpy 0.529941 Eh
Thermal correction to Gibbs Free Energy 0.443778 Eh
Sum of electronic and zero-point Energies -1057.561694 Eh
Sum of electronic and thermal Energies -1057.534687 Eh
Sum of electronic and thermal Enthalpies -1057.533742 Eh
Sum of electronic and thermal Free Energies -1057.619905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1829 -3.3995 3.9297 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3161 -151.1419 -153.6643 11.3634 -1.0369 0.8277

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