GENERAL INFO

Title: 000231217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O4
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: -919.027039722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5919 -2.4556 1.2655 3.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6377 -117.7275 -122.8357 7.8213 -4.0120 -10.4077

JOB |

Energies

Energy Value Units
SCF Done: -919.027107662 Eh
Zero-point correction 0.362617 Eh
Thermal correction to Energy 0.385756 Eh
Thermal correction to Enthalpy 0.386701 Eh
Thermal correction to Gibbs Free Energy 0.307968 Eh
Sum of electronic and zero-point Energies -918.664490 Eh
Sum of electronic and thermal Energies -918.641351 Eh
Sum of electronic and thermal Enthalpies -918.640407 Eh
Sum of electronic and thermal Free Energies -918.719140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 -2.4458 -0.9677 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4232 -117.8322 -123.5937 -9.1045 -1.1003 9.2326

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