GENERAL INFO

Title: 000272783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O4
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: -947.447910150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -4.3181 -0.2780 4.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9645 -123.0694 -115.0999 -22.2588 -3.4794 -6.1376

JOB |

Energies

Energy Value Units
SCF Done: -947.447897426 Eh
Zero-point correction 0.192896 Eh
Thermal correction to Energy 0.208474 Eh
Thermal correction to Enthalpy 0.209418 Eh
Thermal correction to Gibbs Free Energy 0.148643 Eh
Sum of electronic and zero-point Energies -947.255001 Eh
Sum of electronic and thermal Energies -947.239423 Eh
Sum of electronic and thermal Enthalpies -947.238479 Eh
Sum of electronic and thermal Free Energies -947.299255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 4.3103 -0.4093 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2162 -121.3462 -115.2385 -22.7592 4.7749 5.6461

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