GENERAL INFO

Title: 000282676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O3
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: -950.818893645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3348 -0.6719 0.0006 1.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9454 -103.3078 -118.6826 7.5910 0.0009 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -950.818897424 Eh
Zero-point correction 0.245147 Eh
Thermal correction to Energy 0.261680 Eh
Thermal correction to Enthalpy 0.262624 Eh
Thermal correction to Gibbs Free Energy 0.200092 Eh
Sum of electronic and zero-point Energies -950.573750 Eh
Sum of electronic and thermal Energies -950.557218 Eh
Sum of electronic and thermal Enthalpies -950.556273 Eh
Sum of electronic and thermal Free Energies -950.618806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3430 0.6553 -0.0010 1.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2586 -103.2220 -118.6827 -6.6209 -0.0010 0.0026

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