GENERAL INFO

Title: 000234063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O
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: -901.016813450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5818 -1.0953 -1.0380 2.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8752 -117.1879 -129.7866 -5.4448 6.4044 1.1969

JOB |

Energies

Energy Value Units
SCF Done: -901.016755576 Eh
Zero-point correction 0.391404 Eh
Thermal correction to Energy 0.413768 Eh
Thermal correction to Enthalpy 0.414712 Eh
Thermal correction to Gibbs Free Energy 0.334896 Eh
Sum of electronic and zero-point Energies -900.625351 Eh
Sum of electronic and thermal Energies -900.602988 Eh
Sum of electronic and thermal Enthalpies -900.602044 Eh
Sum of electronic and thermal Free Energies -900.681859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5666 -1.3137 0.7948 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4873 -117.3464 -129.4018 1.5004 4.3946 0.8810

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