GENERAL INFO

Title: 000029207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 4
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: -948.633945788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5261 -2.8195 0.8981 8.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3049 -112.0592 -115.4275 2.9957 -2.7546 -4.3790

JOB |

Energies

Energy Value Units
SCF Done: -948.633939170 Eh
Zero-point correction 0.216717 Eh
Thermal correction to Energy 0.232328 Eh
Thermal correction to Enthalpy 0.233272 Eh
Thermal correction to Gibbs Free Energy 0.172427 Eh
Sum of electronic and zero-point Energies -948.417222 Eh
Sum of electronic and thermal Energies -948.401611 Eh
Sum of electronic and thermal Enthalpies -948.400667 Eh
Sum of electronic and thermal Free Energies -948.461512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5285 -2.8525 -0.7629 8.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3563 -112.0816 -115.4527 -2.9856 -2.3901 4.3629

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