GENERAL INFO

Title: 000258115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16N4O4
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: -1518.15512013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8463 -7.1492 -0.2480 7.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4284 -214.4643 -181.5388 -6.1403 -12.1729 -4.2543

JOB |

Energies

Energy Value Units
SCF Done: -1518.15512582 Eh
Zero-point correction 0.360112 Eh
Thermal correction to Energy 0.386924 Eh
Thermal correction to Enthalpy 0.387868 Eh
Thermal correction to Gibbs Free Energy 0.300192 Eh
Sum of electronic and zero-point Energies -1517.795014 Eh
Sum of electronic and thermal Energies -1517.768202 Eh
Sum of electronic and thermal Enthalpies -1517.767258 Eh
Sum of electronic and thermal Free Energies -1517.854934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2221 -1.5575 0.0028 7.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8122 -240.0220 -180.0549 6.1500 -1.8315 8.6765

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