GENERAL INFO

Title: 000122038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 13 N 1 O 7
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: -1501.82631165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 -1.3591 -5.7512 6.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0147 -166.5701 -207.1628 6.0157 -1.4103 7.5930

JOB |

Energies

Energy Value Units
SCF Done: -1501.82630961 Eh
Zero-point correction 0.312672 Eh
Thermal correction to Energy 0.337838 Eh
Thermal correction to Enthalpy 0.338782 Eh
Thermal correction to Gibbs Free Energy 0.256651 Eh
Sum of electronic and zero-point Energies -1501.513637 Eh
Sum of electronic and thermal Energies -1501.488471 Eh
Sum of electronic and thermal Enthalpies -1501.487527 Eh
Sum of electronic and thermal Free Energies -1501.569658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5705 -1.2203 -5.8109 6.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7621 -166.9797 -206.5236 5.9645 -0.1620 8.6016

Report data Creative Commons License
This HTML file Creative Commons License