GENERAL INFO

Title: 000021858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 6 O 3
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: -1477.69773940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7816 -4.0977 0.3059 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0008 -131.2615 -188.9418 1.2960 -4.1715 2.8532

JOB |

Energies

Energy Value Units
SCF Done: -1477.69776582 Eh
Zero-point correction 0.379949 Eh
Thermal correction to Energy 0.407609 Eh
Thermal correction to Enthalpy 0.408554 Eh
Thermal correction to Gibbs Free Energy 0.315760 Eh
Sum of electronic and zero-point Energies -1477.317817 Eh
Sum of electronic and thermal Energies -1477.290156 Eh
Sum of electronic and thermal Enthalpies -1477.289212 Eh
Sum of electronic and thermal Free Energies -1477.382006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7329 -4.1454 0.2588 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0276 -131.2808 -188.7401 1.0535 -4.3863 3.8441

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