GENERAL INFO

Title: 000076765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48548
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: -947.511701027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3194 -124.1638 -123.9893 -0.0005 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -947.511701027 Eh
Zero-point correction 0.191780 Eh
Thermal correction to Energy 0.207718 Eh
Thermal correction to Enthalpy 0.208663 Eh
Thermal correction to Gibbs Free Energy 0.146737 Eh
Sum of electronic and zero-point Energies -947.319921 Eh
Sum of electronic and thermal Energies -947.303983 Eh
Sum of electronic and thermal Enthalpies -947.303038 Eh
Sum of electronic and thermal Free Energies -947.364964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3194 -124.1638 -123.9893 0.0016 -0.0004 -0.0001

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