GENERAL INFO

Title: 000106076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 6 O 8
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: -1778.46632783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3175 -3.2304 1.7727 5.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7311 -213.4368 -183.8128 -1.9710 3.1968 13.0683

JOB |

Energies

Energy Value Units
SCF Done: -1778.46632032 Eh
Zero-point correction 0.407231 Eh
Thermal correction to Energy 0.441335 Eh
Thermal correction to Enthalpy 0.442279 Eh
Thermal correction to Gibbs Free Energy 0.336664 Eh
Sum of electronic and zero-point Energies -1778.059089 Eh
Sum of electronic and thermal Energies -1778.024985 Eh
Sum of electronic and thermal Enthalpies -1778.024041 Eh
Sum of electronic and thermal Free Energies -1778.129656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7272 -4.0144 1.4861 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1348 -208.5381 -194.0795 8.4588 -17.1836 -6.7719

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