GENERAL INFO

Title: 000175530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4 O 3
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: -1105.36715687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 1.4178 1.2479 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0170 -153.0179 -135.3264 -2.7506 -1.0531 6.8144

JOB |

Energies

Energy Value Units
SCF Done: -1105.36714408 Eh
Zero-point correction 0.390767 Eh
Thermal correction to Energy 0.415464 Eh
Thermal correction to Enthalpy 0.416408 Eh
Thermal correction to Gibbs Free Energy 0.334205 Eh
Sum of electronic and zero-point Energies -1104.976377 Eh
Sum of electronic and thermal Energies -1104.951680 Eh
Sum of electronic and thermal Enthalpies -1104.950736 Eh
Sum of electronic and thermal Free Energies -1105.032939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -1.2770 -1.3682 1.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4881 -154.8337 -134.2991 0.2612 2.2733 4.7012

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