GENERAL INFO

Title: 000293138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O6
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: -1367.75877592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1766 1.5841 6.1479 7.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2314 -165.9393 -176.2119 1.3973 13.6591 -2.3097

JOB |

Energies

Energy Value Units
SCF Done: -1367.75875290 Eh
Zero-point correction 0.308398 Eh
Thermal correction to Energy 0.332563 Eh
Thermal correction to Enthalpy 0.333507 Eh
Thermal correction to Gibbs Free Energy 0.251854 Eh
Sum of electronic and zero-point Energies -1367.450355 Eh
Sum of electronic and thermal Energies -1367.426190 Eh
Sum of electronic and thermal Enthalpies -1367.425246 Eh
Sum of electronic and thermal Free Energies -1367.506899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0359 -5.2068 -3.7503 7.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6207 -173.1839 -169.4917 10.2687 4.1826 -5.6308

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