GENERAL INFO

Title: 000096818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 10
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: -1775.05075110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2959 -14.8685 -6.2743 16.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3271 -201.7155 -206.6659 6.3118 -17.7148 7.7220

JOB |

Energies

Energy Value Units
SCF Done: -1775.05081748 Eh
Zero-point correction 0.370561 Eh
Thermal correction to Energy 0.401836 Eh
Thermal correction to Enthalpy 0.402780 Eh
Thermal correction to Gibbs Free Energy 0.302525 Eh
Sum of electronic and zero-point Energies -1774.680257 Eh
Sum of electronic and thermal Energies -1774.648981 Eh
Sum of electronic and thermal Enthalpies -1774.648037 Eh
Sum of electronic and thermal Free Energies -1774.748292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5625 14.4810 -5.9294 16.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3415 -203.9034 -206.2969 10.8571 15.9602 -10.0352

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