GENERAL INFO

Title: 000229874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O4
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: -1148.61757390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0016 0.8863 0.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0834 -133.9501 -147.3792 -9.4498 -0.0062 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1148.61765093 Eh
Zero-point correction 0.420082 Eh
Thermal correction to Energy 0.447839 Eh
Thermal correction to Enthalpy 0.448783 Eh
Thermal correction to Gibbs Free Energy 0.360578 Eh
Sum of electronic and zero-point Energies -1148.197569 Eh
Sum of electronic and thermal Energies -1148.169812 Eh
Sum of electronic and thermal Enthalpies -1148.168868 Eh
Sum of electronic and thermal Free Energies -1148.257073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0030 0.8859 0.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2721 -134.7587 -147.8416 -9.2467 0.0043 0.0035

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