GENERAL INFO

Title: 000276858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H20N2O4
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: -1563.40826939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 10.9676 0.0117 10.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5877 -235.0365 -212.0916 -0.0230 5.3223 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -1563.40826708 Eh
Zero-point correction 0.417902 Eh
Thermal correction to Energy 0.447491 Eh
Thermal correction to Enthalpy 0.448435 Eh
Thermal correction to Gibbs Free Energy 0.350529 Eh
Sum of electronic and zero-point Energies -1562.990365 Eh
Sum of electronic and thermal Energies -1562.960776 Eh
Sum of electronic and thermal Enthalpies -1562.959832 Eh
Sum of electronic and thermal Free Energies -1563.057738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -10.9675 -0.0006 10.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4038 -231.6518 -212.2761 0.0000 -4.8180 -0.0048

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