GENERAL INFO

Title: 000212459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33N3O2
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: -981.005210838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 -1.5227 0.4741 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8438 -141.8510 -134.6127 -13.3800 -2.1840 -0.2381

JOB |

Energies

Energy Value Units
SCF Done: -981.005120650 Eh
Zero-point correction 0.489014 Eh
Thermal correction to Energy 0.513472 Eh
Thermal correction to Enthalpy 0.514416 Eh
Thermal correction to Gibbs Free Energy 0.430363 Eh
Sum of electronic and zero-point Energies -980.516107 Eh
Sum of electronic and thermal Energies -980.491649 Eh
Sum of electronic and thermal Enthalpies -980.490705 Eh
Sum of electronic and thermal Free Energies -980.574757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 -1.5492 -0.3807 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0283 -139.6695 -136.7631 -10.4651 -8.7695 -3.2911

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