GENERAL INFO

Title: 000154728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -947.348490187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7210 1.3919 -0.0004 1.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0066 -86.1339 -125.5492 -7.9431 0.0020 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -947.348505002 Eh
Zero-point correction 0.192447 Eh
Thermal correction to Energy 0.206356 Eh
Thermal correction to Enthalpy 0.207300 Eh
Thermal correction to Gibbs Free Energy 0.151309 Eh
Sum of electronic and zero-point Energies -947.156058 Eh
Sum of electronic and thermal Energies -947.142149 Eh
Sum of electronic and thermal Enthalpies -947.141205 Eh
Sum of electronic and thermal Free Energies -947.197196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7030 1.4012 -0.0004 1.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2021 -85.8472 -125.5494 -7.3294 0.0020 0.0062

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