GENERAL INFO

Title: 000239194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O4
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: -958.311758891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 0.5352 0.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9214 -130.6697 -118.9885 16.1379 -0.0037 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -958.311761644 Eh
Zero-point correction 0.392132 Eh
Thermal correction to Energy 0.415379 Eh
Thermal correction to Enthalpy 0.416323 Eh
Thermal correction to Gibbs Free Energy 0.339421 Eh
Sum of electronic and zero-point Energies -957.919630 Eh
Sum of electronic and thermal Energies -957.896383 Eh
Sum of electronic and thermal Enthalpies -957.895439 Eh
Sum of electronic and thermal Free Energies -957.972341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.5351 0.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8155 -130.7755 -119.1886 16.0629 0.0037 -0.0019

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