GENERAL INFO

Title: 000080839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1410.20310506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6423 -0.1087 -0.0744 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8477 -183.7163 -177.8842 -0.8079 -0.2307 4.6042

JOB |

Energies

Energy Value Units
SCF Done: -1410.20291070 Eh
Zero-point correction 0.375774 Eh
Thermal correction to Energy 0.401191 Eh
Thermal correction to Enthalpy 0.402135 Eh
Thermal correction to Gibbs Free Energy 0.318305 Eh
Sum of electronic and zero-point Energies -1409.827137 Eh
Sum of electronic and thermal Energies -1409.801719 Eh
Sum of electronic and thermal Enthalpies -1409.800775 Eh
Sum of electronic and thermal Free Energies -1409.884606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6435 0.0057 0.0064 4.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6010 -185.6021 -176.0276 0.0024 -0.0381 2.6005

Report data Creative Commons License
This HTML file Creative Commons License