GENERAL INFO

Title: 000096493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 5 N 9 O 18
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: -2531.99017909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.0447 0.0024 0.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9988 -276.1828 -285.4178 -0.0334 1.8577 0.2387

JOB |

Energies

Energy Value Units
SCF Done: -2531.99016921 Eh
Zero-point correction 0.263437 Eh
Thermal correction to Energy 0.302452 Eh
Thermal correction to Enthalpy 0.303396 Eh
Thermal correction to Gibbs Free Energy 0.185191 Eh
Sum of electronic and zero-point Energies -2531.726732 Eh
Sum of electronic and thermal Energies -2531.687717 Eh
Sum of electronic and thermal Enthalpies -2531.686773 Eh
Sum of electronic and thermal Free Energies -2531.804978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -0.0447 0.0021 0.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0703 -276.1782 -285.3511 -0.0089 -1.7865 -0.1160

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