GENERAL INFO

Title: 000289373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O8
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: -1443.11875342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0186 -4.3519 1.7661 6.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9927 -152.7787 -164.4818 5.1927 -7.3138 6.3313

JOB |

Energies

Energy Value Units
SCF Done: -1443.11877675 Eh
Zero-point correction 0.325365 Eh
Thermal correction to Energy 0.352670 Eh
Thermal correction to Enthalpy 0.353615 Eh
Thermal correction to Gibbs Free Energy 0.262827 Eh
Sum of electronic and zero-point Energies -1442.793412 Eh
Sum of electronic and thermal Energies -1442.766106 Eh
Sum of electronic and thermal Enthalpies -1442.765162 Eh
Sum of electronic and thermal Free Energies -1442.855950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1184 -3.0918 1.5640 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9798 -153.3674 -163.8620 -7.3411 -8.7934 4.3940

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