GENERAL INFO

Title: 000089126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 N 4 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: -1668.52148066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0038 0.0066 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5638 -207.2382 -208.4906 -68.7892 -26.3221 -8.5368

JOB |

Energies

Energy Value Units
SCF Done: -1668.52146359 Eh
Zero-point correction 0.370567 Eh
Thermal correction to Energy 0.398698 Eh
Thermal correction to Enthalpy 0.399642 Eh
Thermal correction to Gibbs Free Energy 0.309898 Eh
Sum of electronic and zero-point Energies -1668.150896 Eh
Sum of electronic and thermal Energies -1668.122766 Eh
Sum of electronic and thermal Enthalpies -1668.121822 Eh
Sum of electronic and thermal Free Energies -1668.211565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0037 0.0067 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8410 -206.0496 -208.4033 -69.5513 -24.8591 -8.6472

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