GENERAL INFO

Title: 000206338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O2
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: -1089.13626588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8360 0.7563 -3.4277 4.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3023 -155.6861 -147.0935 -2.8507 17.9878 5.7783

JOB |

Energies

Energy Value Units
SCF Done: -1089.13629980 Eh
Zero-point correction 0.392801 Eh
Thermal correction to Energy 0.415798 Eh
Thermal correction to Enthalpy 0.416742 Eh
Thermal correction to Gibbs Free Energy 0.336823 Eh
Sum of electronic and zero-point Energies -1088.743498 Eh
Sum of electronic and thermal Energies -1088.720502 Eh
Sum of electronic and thermal Enthalpies -1088.719558 Eh
Sum of electronic and thermal Free Energies -1088.799476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8890 0.5392 3.4250 4.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5437 -155.2990 -147.3334 1.7549 17.6846 -6.2679

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