GENERAL INFO

Title: 000100721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1468.32969954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2663 6.2738 0.5534 7.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4635 -173.8440 -186.0002 21.4878 -5.9660 2.3919

JOB |

Energies

Energy Value Units
SCF Done: -1468.32969764 Eh
Zero-point correction 0.466845 Eh
Thermal correction to Energy 0.495510 Eh
Thermal correction to Enthalpy 0.496455 Eh
Thermal correction to Gibbs Free Energy 0.408792 Eh
Sum of electronic and zero-point Energies -1467.862853 Eh
Sum of electronic and thermal Energies -1467.834187 Eh
Sum of electronic and thermal Enthalpies -1467.833243 Eh
Sum of electronic and thermal Free Energies -1467.920906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5207 6.1219 0.6762 7.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4194 -172.6660 -185.8276 22.6413 -5.9247 2.3961

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