GENERAL INFO

Title: 000187534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 13 N 1 O 6
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: -1578.78402272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2279 2.8754 0.8978 6.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9574 -188.5981 -216.5274 9.4626 -2.2009 -22.7033

JOB |

Energies

Energy Value Units
SCF Done: -1578.78391729 Eh
Zero-point correction 0.331479 Eh
Thermal correction to Energy 0.358254 Eh
Thermal correction to Enthalpy 0.359198 Eh
Thermal correction to Gibbs Free Energy 0.272419 Eh
Sum of electronic and zero-point Energies -1578.452439 Eh
Sum of electronic and thermal Energies -1578.425663 Eh
Sum of electronic and thermal Enthalpies -1578.424719 Eh
Sum of electronic and thermal Free Energies -1578.511499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2261 2.9615 0.5640 6.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6721 -192.8829 -211.8814 9.2216 -2.9655 -24.9787

Report data Creative Commons License
This HTML file Creative Commons License