GENERAL INFO

Title: 000296023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO5
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: -863.845330201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 3.2363 1.6233 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2260 -104.5078 -104.4459 -4.5361 1.6229 6.1836

JOB |

Energies

Energy Value Units
SCF Done: -863.845323636 Eh
Zero-point correction 0.362590 Eh
Thermal correction to Energy 0.384408 Eh
Thermal correction to Enthalpy 0.385352 Eh
Thermal correction to Gibbs Free Energy 0.308790 Eh
Sum of electronic and zero-point Energies -863.482734 Eh
Sum of electronic and thermal Energies -863.460916 Eh
Sum of electronic and thermal Enthalpies -863.459972 Eh
Sum of electronic and thermal Free Energies -863.536533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4572 -2.2342 1.5578 3.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5851 -103.5343 -104.8186 3.1942 3.6351 -6.1016

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