GENERAL INFO

Title: 000103704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1089.09892233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4349 5.5275 0.4931 7.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7751 -155.6903 -143.2624 -22.7438 -1.6667 -3.2819

JOB |

Energies

Energy Value Units
SCF Done: -1089.09877232 Eh
Zero-point correction 0.388452 Eh
Thermal correction to Energy 0.413416 Eh
Thermal correction to Enthalpy 0.414360 Eh
Thermal correction to Gibbs Free Energy 0.332710 Eh
Sum of electronic and zero-point Energies -1088.710320 Eh
Sum of electronic and thermal Energies -1088.685357 Eh
Sum of electronic and thermal Enthalpies -1088.684412 Eh
Sum of electronic and thermal Free Energies -1088.766062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9497 -5.9024 -0.1275 7.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5115 -161.0014 -142.9408 24.2925 -0.2905 -1.9569

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