GENERAL INFO

Title: 000257139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O2
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: -975.065107264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0891 1.7880 -3.3594 5.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2498 -130.6115 -135.1729 -9.2808 5.7271 0.4756

JOB |

Energies

Energy Value Units
SCF Done: -975.065087978 Eh
Zero-point correction 0.373427 Eh
Thermal correction to Energy 0.395915 Eh
Thermal correction to Enthalpy 0.396859 Eh
Thermal correction to Gibbs Free Energy 0.319925 Eh
Sum of electronic and zero-point Energies -974.691661 Eh
Sum of electronic and thermal Energies -974.669173 Eh
Sum of electronic and thermal Enthalpies -974.668229 Eh
Sum of electronic and thermal Free Energies -974.745163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1678 1.6850 3.3163 5.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1002 -133.1703 -132.9974 0.5813 -11.3075 -2.1394

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