GENERAL INFO

Title: 000071988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1104.95853665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1040 2.6477 2.5068 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5798 -147.1404 -134.8178 6.7268 13.1004 13.9541

JOB |

Energies

Energy Value Units
SCF Done: -1104.95848495 Eh
Zero-point correction 0.448988 Eh
Thermal correction to Energy 0.473412 Eh
Thermal correction to Enthalpy 0.474356 Eh
Thermal correction to Gibbs Free Energy 0.393470 Eh
Sum of electronic and zero-point Energies -1104.509497 Eh
Sum of electronic and thermal Energies -1104.485073 Eh
Sum of electronic and thermal Enthalpies -1104.484129 Eh
Sum of electronic and thermal Free Energies -1104.565015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 -2.6109 -2.3052 3.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4234 -149.4970 -142.5202 -8.1625 -14.2382 9.7042

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