GENERAL INFO

Title: 000271211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172235
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: -1518.13993045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3804 4.2737 -1.5119 7.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5564 -189.9802 -195.6560 34.8237 -10.4142 6.4551

JOB |

Energies

Energy Value Units
SCF Done: -1518.13990961 Eh
Zero-point correction 0.359804 Eh
Thermal correction to Energy 0.386810 Eh
Thermal correction to Enthalpy 0.387754 Eh
Thermal correction to Gibbs Free Energy 0.298084 Eh
Sum of electronic and zero-point Energies -1517.780105 Eh
Sum of electronic and thermal Energies -1517.753100 Eh
Sum of electronic and thermal Enthalpies -1517.752156 Eh
Sum of electronic and thermal Free Energies -1517.841826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2503 4.2008 2.0703 7.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1038 -184.3539 -198.2225 -29.4607 -16.7352 -5.0712

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