GENERAL INFO

Title: 000250927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O2
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: -974.954338443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2022 -2.7549 -1.7382 4.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9473 -118.2967 -168.9726 16.7868 -9.4292 0.7314

JOB |

Energies

Energy Value Units
SCF Done: -974.954299254 Eh
Zero-point correction 0.369224 Eh
Thermal correction to Energy 0.393731 Eh
Thermal correction to Enthalpy 0.394675 Eh
Thermal correction to Gibbs Free Energy 0.310088 Eh
Sum of electronic and zero-point Energies -974.585075 Eh
Sum of electronic and thermal Energies -974.560569 Eh
Sum of electronic and thermal Enthalpies -974.559624 Eh
Sum of electronic and thermal Free Energies -974.644211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5146 3.3458 -1.8284 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8827 -125.1384 -167.5036 21.5701 11.3271 0.3335

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