GENERAL INFO

Title: 000272836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4
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: -1103.33151108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9117 7.0819 -3.6665 8.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9619 -161.4038 -129.1760 7.0514 7.5293 0.7020

JOB |

Energies

Energy Value Units
SCF Done: -1103.33149496 Eh
Zero-point correction 0.283210 Eh
Thermal correction to Energy 0.303559 Eh
Thermal correction to Enthalpy 0.304504 Eh
Thermal correction to Gibbs Free Energy 0.229549 Eh
Sum of electronic and zero-point Energies -1103.048285 Eh
Sum of electronic and thermal Energies -1103.027936 Eh
Sum of electronic and thermal Enthalpies -1103.026991 Eh
Sum of electronic and thermal Free Energies -1103.101946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4038 -5.9083 -4.9606 8.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8004 -156.9774 -131.2006 10.6977 -5.3341 -7.1836

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