GENERAL INFO

Title: 000212393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125407
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: -980.996007553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 0.3352 1.5139 1.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3880 -135.7506 -140.2280 3.9314 10.8192 -1.4564

JOB |

Energies

Energy Value Units
SCF Done: -980.996010184 Eh
Zero-point correction 0.488351 Eh
Thermal correction to Energy 0.512649 Eh
Thermal correction to Enthalpy 0.513593 Eh
Thermal correction to Gibbs Free Energy 0.431719 Eh
Sum of electronic and zero-point Energies -980.507660 Eh
Sum of electronic and thermal Energies -980.483361 Eh
Sum of electronic and thermal Enthalpies -980.482417 Eh
Sum of electronic and thermal Free Energies -980.564291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1881 -1.5149 0.3381 1.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5475 -140.1728 -135.7797 -10.9113 3.8909 1.4911

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