GENERAL INFO

Title: 000234057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O
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: -861.761532845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8041 0.1216 1.2840 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2023 -112.5885 -126.2782 -0.9737 -17.2191 -2.7814

JOB |

Energies

Energy Value Units
SCF Done: -861.761536718 Eh
Zero-point correction 0.363931 Eh
Thermal correction to Energy 0.384376 Eh
Thermal correction to Enthalpy 0.385320 Eh
Thermal correction to Gibbs Free Energy 0.311843 Eh
Sum of electronic and zero-point Energies -861.397605 Eh
Sum of electronic and thermal Energies -861.377161 Eh
Sum of electronic and thermal Enthalpies -861.376217 Eh
Sum of electronic and thermal Free Energies -861.449694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8744 -0.3022 1.0829 3.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9097 -112.4609 -124.4827 5.8324 -12.9794 1.1805

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