GENERAL INFO

Title: 000298755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.13819762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 1.1253 -3.1501 3.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7875 -131.2618 -128.6100 7.3474 -20.4130 10.6672

JOB |

Energies

Energy Value Units
SCF Done: -1027.13820033 Eh
Zero-point correction 0.271090 Eh
Thermal correction to Energy 0.290306 Eh
Thermal correction to Enthalpy 0.291250 Eh
Thermal correction to Gibbs Free Energy 0.219337 Eh
Sum of electronic and zero-point Energies -1026.867110 Eh
Sum of electronic and thermal Energies -1026.847894 Eh
Sum of electronic and thermal Enthalpies -1026.846950 Eh
Sum of electronic and thermal Free Energies -1026.918863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6948 3.2150 0.2744 3.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9644 -129.5177 -125.8482 22.9518 2.7757 -10.2870

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