GENERAL INFO

Title: 000212417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H35N3O2
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: -982.189331257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6705 0.3775 -1.6792 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1946 -138.0325 -142.0780 -1.8550 -13.6194 0.9036

JOB |

Energies

Energy Value Units
SCF Done: -982.189193071 Eh
Zero-point correction 0.505553 Eh
Thermal correction to Energy 0.532566 Eh
Thermal correction to Enthalpy 0.533510 Eh
Thermal correction to Gibbs Free Energy 0.444408 Eh
Sum of electronic and zero-point Energies -981.683640 Eh
Sum of electronic and thermal Energies -981.656627 Eh
Sum of electronic and thermal Enthalpies -981.655683 Eh
Sum of electronic and thermal Free Energies -981.744786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6468 -0.5060 -1.6684 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7925 -138.2218 -142.3932 -0.4730 13.6047 -0.9450

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