GENERAL INFO

Title: 000243893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N4O8
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: -1819.79212838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 -0.0155 0.0054 0.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.4490 -285.6772 -201.6373 -0.7639 -0.0808 -7.1044

JOB |

Energies

Energy Value Units
SCF Done: -1819.79211984 Eh
Zero-point correction 0.397825 Eh
Thermal correction to Energy 0.429973 Eh
Thermal correction to Enthalpy 0.430917 Eh
Thermal correction to Gibbs Free Energy 0.327732 Eh
Sum of electronic and zero-point Energies -1819.394295 Eh
Sum of electronic and thermal Energies -1819.362147 Eh
Sum of electronic and thermal Enthalpies -1819.361203 Eh
Sum of electronic and thermal Free Energies -1819.464388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -0.0110 0.0060 0.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.4550 -285.8760 -201.4243 0.0473 0.0198 -5.7024

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