GENERAL INFO

Title: 000291403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O
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: -976.027318672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 4.6958 -1.0567 5.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9716 -133.6132 -143.8247 -29.0808 3.2584 -1.1949

JOB |

Energies

Energy Value Units
SCF Done: -976.027294928 Eh
Zero-point correction 0.381256 Eh
Thermal correction to Energy 0.403489 Eh
Thermal correction to Enthalpy 0.404433 Eh
Thermal correction to Gibbs Free Energy 0.325097 Eh
Sum of electronic and zero-point Energies -975.646039 Eh
Sum of electronic and thermal Energies -975.623806 Eh
Sum of electronic and thermal Enthalpies -975.622862 Eh
Sum of electronic and thermal Free Energies -975.702198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1836 -4.7288 -0.9376 5.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6344 -133.4281 -143.8916 -28.7891 -1.8450 0.7680

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