GENERAL INFO

Title: 000244828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N2O3
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: -1334.94401863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6414 -0.4107 -1.3976 2.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1974 -178.5599 -184.1698 30.3705 34.8442 -1.0828

JOB |

Energies

Energy Value Units
SCF Done: -1334.94402444 Eh
Zero-point correction 0.369142 Eh
Thermal correction to Energy 0.394291 Eh
Thermal correction to Enthalpy 0.395235 Eh
Thermal correction to Gibbs Free Energy 0.310218 Eh
Sum of electronic and zero-point Energies -1334.574882 Eh
Sum of electronic and thermal Energies -1334.549733 Eh
Sum of electronic and thermal Enthalpies -1334.548789 Eh
Sum of electronic and thermal Free Energies -1334.633807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 1.3395 0.5714 2.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2113 -183.3965 -179.7725 -45.4943 -1.0884 -1.2545

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