GENERAL INFO

Title: 000020981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 6 O 1
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: -1066.98392730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5304 -3.2490 -1.1007 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0505 -138.0857 -149.2599 23.6650 2.2122 -0.1226

JOB |

Energies

Energy Value Units
SCF Done: -1066.98391227 Eh
Zero-point correction 0.439979 Eh
Thermal correction to Energy 0.466922 Eh
Thermal correction to Enthalpy 0.467866 Eh
Thermal correction to Gibbs Free Energy 0.378495 Eh
Sum of electronic and zero-point Energies -1066.543933 Eh
Sum of electronic and thermal Energies -1066.516990 Eh
Sum of electronic and thermal Enthalpies -1066.516046 Eh
Sum of electronic and thermal Free Energies -1066.605417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2685 3.4620 1.4454 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5999 -141.5352 -149.9403 -19.2299 -6.0926 -0.2100

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