GENERAL INFO

Title: 000059203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1226.03738046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2699 1.9085 2.5815 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9744 -159.6975 -155.8663 9.4139 5.9499 -1.6930

JOB |

Energies

Energy Value Units
SCF Done: -1226.03737454 Eh
Zero-point correction 0.471897 Eh
Thermal correction to Energy 0.499752 Eh
Thermal correction to Enthalpy 0.500696 Eh
Thermal correction to Gibbs Free Energy 0.408165 Eh
Sum of electronic and zero-point Energies -1225.565478 Eh
Sum of electronic and thermal Energies -1225.537622 Eh
Sum of electronic and thermal Enthalpies -1225.536678 Eh
Sum of electronic and thermal Free Energies -1225.629210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 1.8926 2.5933 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3135 -159.8689 -155.9797 9.0935 5.7182 -1.7892

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