GENERAL INFO

Title: 000213182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34N2O4
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: -1153.37315925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2378 -1.2867 -1.3122 3.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6728 -144.9566 -157.2873 0.4908 11.6720 -2.2532

JOB |

Energies

Energy Value Units
SCF Done: -1153.37311936 Eh
Zero-point correction 0.514839 Eh
Thermal correction to Energy 0.541996 Eh
Thermal correction to Enthalpy 0.542940 Eh
Thermal correction to Gibbs Free Energy 0.454333 Eh
Sum of electronic and zero-point Energies -1152.858280 Eh
Sum of electronic and thermal Energies -1152.831123 Eh
Sum of electronic and thermal Enthalpies -1152.830179 Eh
Sum of electronic and thermal Free Energies -1152.918787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4550 -1.1399 0.7906 3.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7786 -146.7394 -154.2713 -6.5576 10.6526 4.6077

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