GENERAL INFO

Title: 000253600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24N2O3
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: -1452.75233095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 -5.4686 -0.0714 5.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1807 -193.7420 -184.6345 1.3995 -14.0435 8.4440

JOB |

Energies

Energy Value Units
SCF Done: -1452.75228990 Eh
Zero-point correction 0.453413 Eh
Thermal correction to Energy 0.482799 Eh
Thermal correction to Enthalpy 0.483743 Eh
Thermal correction to Gibbs Free Energy 0.390253 Eh
Sum of electronic and zero-point Energies -1452.298877 Eh
Sum of electronic and thermal Energies -1452.269491 Eh
Sum of electronic and thermal Enthalpies -1452.268547 Eh
Sum of electronic and thermal Free Energies -1452.362037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 5.4249 -0.1437 5.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5787 -194.0580 -185.9173 0.3386 13.3520 9.5295

Report data Creative Commons License
This HTML file Creative Commons License