GENERAL INFO

Title: 000218288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129590
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: -899.898004971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7065 3.3735 -4.0759 5.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1888 -120.3962 -128.3044 -8.6953 -9.0737 -0.6647

JOB |

Energies

Energy Value Units
SCF Done: -899.897944824 Eh
Zero-point correction 0.371782 Eh
Thermal correction to Energy 0.392414 Eh
Thermal correction to Enthalpy 0.393358 Eh
Thermal correction to Gibbs Free Energy 0.321085 Eh
Sum of electronic and zero-point Energies -899.526163 Eh
Sum of electronic and thermal Energies -899.505531 Eh
Sum of electronic and thermal Enthalpies -899.504587 Eh
Sum of electronic and thermal Free Energies -899.576859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4905 5.2267 1.1706 5.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3554 -122.1375 -128.0858 1.9345 -10.8398 -4.6843

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