GENERAL INFO

Title: 000107807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1227.30895948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9089 -2.3822 0.0705 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7773 -166.7907 -150.3162 1.5282 -5.0502 3.3803

JOB |

Energies

Energy Value Units
SCF Done: -1227.30899484 Eh
Zero-point correction 0.494105 Eh
Thermal correction to Energy 0.522596 Eh
Thermal correction to Enthalpy 0.523541 Eh
Thermal correction to Gibbs Free Energy 0.432785 Eh
Sum of electronic and zero-point Energies -1226.814890 Eh
Sum of electronic and thermal Energies -1226.786398 Eh
Sum of electronic and thermal Enthalpies -1226.785454 Eh
Sum of electronic and thermal Free Energies -1226.876209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3150 1.1346 1.8674 2.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9157 -151.4929 -165.7764 -5.4262 -0.8960 -5.5454

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