GENERAL INFO

Title: 000067009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 10 N 6 O 16
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: -2525.30998317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 0.0278 -2.8926 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0167 -291.1399 -298.1929 -43.7069 -0.3844 0.0579

JOB |

Energies

Energy Value Units
SCF Done: -2525.30994804 Eh
Zero-point correction 0.344902 Eh
Thermal correction to Energy 0.385381 Eh
Thermal correction to Enthalpy 0.386325 Eh
Thermal correction to Gibbs Free Energy 0.264400 Eh
Sum of electronic and zero-point Energies -2524.965046 Eh
Sum of electronic and thermal Energies -2524.924567 Eh
Sum of electronic and thermal Enthalpies -2524.923623 Eh
Sum of electronic and thermal Free Energies -2525.045548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 0.0003 2.8924 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.8719 -287.2860 -298.2858 40.4266 0.0254 0.0094

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