GENERAL INFO

Title: 000253990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O3
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: -973.999795052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3100 -2.0269 -0.9956 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9502 -124.7884 -122.7507 -0.2205 -3.6898 3.0624

JOB |

Energies

Energy Value Units
SCF Done: -973.999742037 Eh
Zero-point correction 0.363122 Eh
Thermal correction to Energy 0.385661 Eh
Thermal correction to Enthalpy 0.386605 Eh
Thermal correction to Gibbs Free Energy 0.305826 Eh
Sum of electronic and zero-point Energies -973.636620 Eh
Sum of electronic and thermal Energies -973.614081 Eh
Sum of electronic and thermal Enthalpies -973.613137 Eh
Sum of electronic and thermal Free Energies -973.693916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4894 0.8440 1.8788 3.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5692 -123.4240 -123.8659 -3.1693 -3.2496 3.4370

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