GENERAL INFO

Title: 000079771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -946.432399324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2769 -123.8030 -112.2225 0.0006 -0.0014 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -946.432399323 Eh
Zero-point correction 0.175305 Eh
Thermal correction to Energy 0.189165 Eh
Thermal correction to Enthalpy 0.190110 Eh
Thermal correction to Gibbs Free Energy 0.134760 Eh
Sum of electronic and zero-point Energies -946.257094 Eh
Sum of electronic and thermal Energies -946.243234 Eh
Sum of electronic and thermal Enthalpies -946.242290 Eh
Sum of electronic and thermal Free Energies -946.297640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2769 -123.8030 -112.2225 0.0006 -0.0014 -0.0002

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