GENERAL INFO

Title: 000249441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O6
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: -1424.24099969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5926 3.8254 3.0809 9.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3418 -152.0338 -173.9723 -7.8124 26.0351 12.1042

JOB |

Energies

Energy Value Units
SCF Done: -1424.24098425 Eh
Zero-point correction 0.347809 Eh
Thermal correction to Energy 0.373892 Eh
Thermal correction to Enthalpy 0.374836 Eh
Thermal correction to Gibbs Free Energy 0.286859 Eh
Sum of electronic and zero-point Energies -1423.893175 Eh
Sum of electronic and thermal Energies -1423.867092 Eh
Sum of electronic and thermal Enthalpies -1423.866148 Eh
Sum of electronic and thermal Free Energies -1423.954125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5722 4.3428 2.3712 9.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7179 -149.6795 -173.2786 -4.2153 25.6581 9.2553

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