GENERAL INFO

Title: 000146423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 O 9
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: -1691.37467779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5362 -1.0834 2.6823 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8249 -192.7916 -197.4100 19.5631 5.3238 4.2363

JOB |

Energies

Energy Value Units
SCF Done: -1691.37471865 Eh
Zero-point correction 0.431779 Eh
Thermal correction to Energy 0.463186 Eh
Thermal correction to Enthalpy 0.464130 Eh
Thermal correction to Gibbs Free Energy 0.369546 Eh
Sum of electronic and zero-point Energies -1690.942940 Eh
Sum of electronic and thermal Energies -1690.911533 Eh
Sum of electronic and thermal Enthalpies -1690.910589 Eh
Sum of electronic and thermal Free Energies -1691.005173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7510 -0.8953 2.6999 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6199 -198.8978 -197.5321 14.2277 6.2055 3.0432

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