GENERAL INFO

Title: 000109361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 4 O 4
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: -1223.39662809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9133 -3.6876 5.3067 6.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7603 -129.3908 -155.7651 -29.7988 -1.1681 1.1300

JOB |

Energies

Energy Value Units
SCF Done: -1223.39662950 Eh
Zero-point correction 0.487473 Eh
Thermal correction to Energy 0.518642 Eh
Thermal correction to Enthalpy 0.519586 Eh
Thermal correction to Gibbs Free Energy 0.418759 Eh
Sum of electronic and zero-point Energies -1222.909156 Eh
Sum of electronic and thermal Energies -1222.877987 Eh
Sum of electronic and thermal Enthalpies -1222.877043 Eh
Sum of electronic and thermal Free Energies -1222.977870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9260 3.7093 -5.2894 6.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6192 -129.6962 -155.5261 29.9103 1.2285 1.3082

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