GENERAL INFO

Title: 000218059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.876971423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 -7.4866 -0.0594 7.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1411 -88.3187 -89.3667 0.0964 -1.8527 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -958.876942049 Eh
Zero-point correction 0.420156 Eh
Thermal correction to Energy 0.443125 Eh
Thermal correction to Enthalpy 0.444069 Eh
Thermal correction to Gibbs Free Energy 0.366459 Eh
Sum of electronic and zero-point Energies -958.456786 Eh
Sum of electronic and thermal Energies -958.433817 Eh
Sum of electronic and thermal Enthalpies -958.432873 Eh
Sum of electronic and thermal Free Energies -958.510483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 6.6315 0.2448 6.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3745 -89.5680 -89.1367 -0.1787 4.3006 -0.0396

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