GENERAL INFO

Title: 000076687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1111.73124937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 0.0220 -2.0421 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3359 -165.5811 -139.6749 4.2273 0.1320 -0.2836

JOB |

Energies

Energy Value Units
SCF Done: -1111.73125033 Eh
Zero-point correction 0.442094 Eh
Thermal correction to Energy 0.466289 Eh
Thermal correction to Enthalpy 0.467233 Eh
Thermal correction to Gibbs Free Energy 0.384912 Eh
Sum of electronic and zero-point Energies -1111.289156 Eh
Sum of electronic and thermal Energies -1111.264962 Eh
Sum of electronic and thermal Enthalpies -1111.264017 Eh
Sum of electronic and thermal Free Energies -1111.346338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 0.0025 2.0422 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3512 -165.5687 -139.8974 -4.3940 0.1148 0.0307

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