GENERAL INFO

Title: 000133219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1653.16173982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2255 0.5521 -3.5631 6.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9276 -166.8264 -201.8039 14.2617 24.9272 10.0394

JOB |

Energies

Energy Value Units
SCF Done: -1653.16156305 Eh
Zero-point correction 0.420582 Eh
Thermal correction to Energy 0.453472 Eh
Thermal correction to Enthalpy 0.454416 Eh
Thermal correction to Gibbs Free Energy 0.352638 Eh
Sum of electronic and zero-point Energies -1652.740981 Eh
Sum of electronic and thermal Energies -1652.708091 Eh
Sum of electronic and thermal Enthalpies -1652.707147 Eh
Sum of electronic and thermal Free Energies -1652.808926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8934 1.6011 3.7137 6.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9656 -173.4987 -194.6154 -12.3196 27.6273 -13.9055

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