GENERAL INFO

Title: 000262382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O6
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: -1290.31886792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9735 2.2050 -1.2368 6.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7535 -158.9232 -156.2228 -2.3385 -0.8636 0.5493

JOB |

Energies

Energy Value Units
SCF Done: -1290.31886570 Eh
Zero-point correction 0.272998 Eh
Thermal correction to Energy 0.295345 Eh
Thermal correction to Enthalpy 0.296289 Eh
Thermal correction to Gibbs Free Energy 0.217688 Eh
Sum of electronic and zero-point Energies -1290.045868 Eh
Sum of electronic and thermal Energies -1290.023521 Eh
Sum of electronic and thermal Enthalpies -1290.022577 Eh
Sum of electronic and thermal Free Energies -1290.101178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0091 -2.4434 0.0502 6.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2464 -158.7938 -156.3309 2.1185 1.0834 -1.0930

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