GENERAL INFO

Title: 000217859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3
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: -825.926512299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 4.3555 0.4176 6.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2380 -122.9938 -123.9728 -14.6799 -3.6735 -1.3420

JOB |

Energies

Energy Value Units
SCF Done: -825.926453851 Eh
Zero-point correction 0.390259 Eh
Thermal correction to Energy 0.410099 Eh
Thermal correction to Enthalpy 0.411044 Eh
Thermal correction to Gibbs Free Energy 0.340146 Eh
Sum of electronic and zero-point Energies -825.536195 Eh
Sum of electronic and thermal Energies -825.516354 Eh
Sum of electronic and thermal Enthalpies -825.515410 Eh
Sum of electronic and thermal Free Energies -825.586308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1014 -4.7575 0.3031 6.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1751 -126.9631 -123.5624 16.1057 1.0877 -0.6589

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