GENERAL INFO

Title: 000293221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12N4O6
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: -1475.80505641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5245 -1.3636 0.0007 7.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2888 -185.3698 -177.5296 -26.9956 0.0081 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1475.80505644 Eh
Zero-point correction 0.295705 Eh
Thermal correction to Energy 0.320233 Eh
Thermal correction to Enthalpy 0.321178 Eh
Thermal correction to Gibbs Free Energy 0.238805 Eh
Sum of electronic and zero-point Energies -1475.509351 Eh
Sum of electronic and thermal Energies -1475.484823 Eh
Sum of electronic and thermal Enthalpies -1475.483879 Eh
Sum of electronic and thermal Free Energies -1475.566252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5238 -1.3678 0.0007 7.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9912 -185.3938 -177.5296 -26.7904 0.0075 0.0051

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