GENERAL INFO

Title: 000122428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 7 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: -1684.45399016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7413 1.4063 0.5023 12.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5149 -210.3969 -207.5043 -17.6602 3.2077 8.8797

JOB |

Energies

Energy Value Units
SCF Done: -1684.45398057 Eh
Zero-point correction 0.437340 Eh
Thermal correction to Energy 0.470467 Eh
Thermal correction to Enthalpy 0.471411 Eh
Thermal correction to Gibbs Free Energy 0.369379 Eh
Sum of electronic and zero-point Energies -1684.016640 Eh
Sum of electronic and thermal Energies -1683.983514 Eh
Sum of electronic and thermal Enthalpies -1683.982570 Eh
Sum of electronic and thermal Free Energies -1684.084602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7033 -1.7443 -0.4016 12.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3655 -210.4566 -206.1677 17.8366 -1.1993 8.3998

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