GENERAL INFO

Title: 000217632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17N3O4
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: -1388.17815224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9773 -1.9303 0.5666 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0673 -162.5309 -181.8093 7.6484 -23.4627 -2.5419

JOB |

Energies

Energy Value Units
SCF Done: -1388.17820425 Eh
Zero-point correction 0.357543 Eh
Thermal correction to Energy 0.382667 Eh
Thermal correction to Enthalpy 0.383611 Eh
Thermal correction to Gibbs Free Energy 0.300083 Eh
Sum of electronic and zero-point Energies -1387.820661 Eh
Sum of electronic and thermal Energies -1387.795537 Eh
Sum of electronic and thermal Enthalpies -1387.794593 Eh
Sum of electronic and thermal Free Energies -1387.878122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9492 -1.9718 0.5207 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3716 -162.6702 -183.3194 8.6662 -21.6563 -1.0345

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