GENERAL INFO

Title: 000054983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1253.05564131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9983 4.8749 0.0016 7.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0202 -148.8188 -171.7362 -0.1963 -0.0009 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -1253.05563467 Eh
Zero-point correction 0.263277 Eh
Thermal correction to Energy 0.281514 Eh
Thermal correction to Enthalpy 0.282458 Eh
Thermal correction to Gibbs Free Energy 0.217304 Eh
Sum of electronic and zero-point Energies -1252.792358 Eh
Sum of electronic and thermal Energies -1252.774121 Eh
Sum of electronic and thermal Enthalpies -1252.773176 Eh
Sum of electronic and thermal Free Energies -1252.838331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8250 5.0810 -0.0016 7.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3014 -148.0821 -171.7366 -0.2571 0.0002 0.0174

Report data Creative Commons License
This HTML file Creative Commons License