GENERAL INFO

Title: 000118433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 N 3 O 6
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: -1499.16331300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3348 -4.2470 -0.4879 4.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5176 -194.4174 -188.3891 36.9973 3.9305 -3.7728

JOB |

Energies

Energy Value Units
SCF Done: -1499.16330371 Eh
Zero-point correction 0.336982 Eh
Thermal correction to Energy 0.363233 Eh
Thermal correction to Enthalpy 0.364177 Eh
Thermal correction to Gibbs Free Energy 0.276207 Eh
Sum of electronic and zero-point Energies -1498.826322 Eh
Sum of electronic and thermal Energies -1498.800071 Eh
Sum of electronic and thermal Enthalpies -1498.799126 Eh
Sum of electronic and thermal Free Energies -1498.887097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3059 -4.2693 0.4254 4.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9454 -194.9683 -188.3027 -36.5937 3.3927 3.8257

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