GENERAL INFO

Title: 000243255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O2
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: -977.410190024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8333 3.2487 -1.3792 3.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8781 -135.2068 -131.5201 -3.9187 13.0488 6.9895

JOB |

Energies

Energy Value Units
SCF Done: -977.410095264 Eh
Zero-point correction 0.418324 Eh
Thermal correction to Energy 0.440806 Eh
Thermal correction to Enthalpy 0.441751 Eh
Thermal correction to Gibbs Free Energy 0.366171 Eh
Sum of electronic and zero-point Energies -976.991771 Eh
Sum of electronic and thermal Energies -976.969289 Eh
Sum of electronic and thermal Enthalpies -976.968345 Eh
Sum of electronic and thermal Free Energies -977.043924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3328 1.3968 -2.9025 3.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3652 -129.3006 -133.3386 10.1959 -1.6215 5.4289

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