GENERAL INFO

Title: 000020053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 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: -1112.94089587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0332 -1.6020 -0.4790 2.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7040 -149.2716 -153.9741 -7.3858 4.2024 -0.4708

JOB |

Energies

Energy Value Units
SCF Done: -1112.94086639 Eh
Zero-point correction 0.463064 Eh
Thermal correction to Energy 0.487289 Eh
Thermal correction to Enthalpy 0.488233 Eh
Thermal correction to Gibbs Free Energy 0.407450 Eh
Sum of electronic and zero-point Energies -1112.477803 Eh
Sum of electronic and thermal Energies -1112.453578 Eh
Sum of electronic and thermal Enthalpies -1112.452633 Eh
Sum of electronic and thermal Free Energies -1112.533417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9996 -1.5286 -0.7686 2.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1254 -149.3172 -154.2908 -7.5116 3.4932 0.3057

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