GENERAL INFO

Title: 000047734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 3 O 5
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: -1281.27270841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 2.4060 2.5612 4.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8870 -159.0099 -173.1722 -3.7469 -3.3747 -7.6193

JOB |

Energies

Energy Value Units
SCF Done: -1281.27257417 Eh
Zero-point correction 0.485355 Eh
Thermal correction to Energy 0.514507 Eh
Thermal correction to Enthalpy 0.515452 Eh
Thermal correction to Gibbs Free Energy 0.422412 Eh
Sum of electronic and zero-point Energies -1280.787219 Eh
Sum of electronic and thermal Energies -1280.758067 Eh
Sum of electronic and thermal Enthalpies -1280.757123 Eh
Sum of electronic and thermal Free Energies -1280.850163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5334 -2.9972 2.0846 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5941 -174.4851 -155.7901 1.5464 -0.5748 3.8217

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