GENERAL INFO

Title: 000053410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 6
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: -1298.76063708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2067 1.2574 2.4802 4.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3785 -150.8573 -157.7048 0.7014 8.6082 -3.5865

JOB |

Energies

Energy Value Units
SCF Done: -1298.76056951 Eh
Zero-point correction 0.429447 Eh
Thermal correction to Energy 0.455734 Eh
Thermal correction to Enthalpy 0.456678 Eh
Thermal correction to Gibbs Free Energy 0.371864 Eh
Sum of electronic and zero-point Energies -1298.331123 Eh
Sum of electronic and thermal Energies -1298.304835 Eh
Sum of electronic and thermal Enthalpies -1298.303891 Eh
Sum of electronic and thermal Free Energies -1298.388705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1131 -1.1725 2.6366 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2499 -149.7972 -158.7192 -1.1132 -8.7342 3.2328

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