GENERAL INFO

Title: 000250224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O4
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: -1179.37870395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8195 -1.9679 1.4226 10.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1714 -143.0408 -142.7715 3.9239 3.1949 3.7359

JOB |

Energies

Energy Value Units
SCF Done: -1179.37869634 Eh
Zero-point correction 0.294925 Eh
Thermal correction to Energy 0.315691 Eh
Thermal correction to Enthalpy 0.316635 Eh
Thermal correction to Gibbs Free Energy 0.244110 Eh
Sum of electronic and zero-point Energies -1179.083771 Eh
Sum of electronic and thermal Energies -1179.063005 Eh
Sum of electronic and thermal Enthalpies -1179.062061 Eh
Sum of electronic and thermal Free Energies -1179.134586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8925 1.9002 -0.9183 10.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6407 -143.5187 -142.4144 -2.9723 -4.7496 3.6049

Report data Creative Commons License
This HTML file Creative Commons License