GENERAL INFO

Title: 000277258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O
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: -899.894638425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0743 1.4502 -1.5905 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8617 -119.9559 -121.0608 4.4724 -17.6113 9.4121

JOB |

Energies

Energy Value Units
SCF Done: -899.894550108 Eh
Zero-point correction 0.372499 Eh
Thermal correction to Energy 0.392500 Eh
Thermal correction to Enthalpy 0.393444 Eh
Thermal correction to Gibbs Free Energy 0.322806 Eh
Sum of electronic and zero-point Energies -899.522051 Eh
Sum of electronic and thermal Energies -899.502050 Eh
Sum of electronic and thermal Enthalpies -899.501106 Eh
Sum of electronic and thermal Free Energies -899.571744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7541 1.6466 -1.5843 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2266 -122.0777 -120.7910 6.5312 -15.5623 11.7679

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