GENERAL INFO

Title: 000274947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12N2O5
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: -1291.33661836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8230 -5.1715 -1.6188 11.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2131 -164.0724 -157.3554 22.2105 3.4510 3.8932

JOB |

Energies

Energy Value Units
SCF Done: -1291.33663564 Eh
Zero-point correction 0.281719 Eh
Thermal correction to Energy 0.303627 Eh
Thermal correction to Enthalpy 0.304571 Eh
Thermal correction to Gibbs Free Energy 0.227722 Eh
Sum of electronic and zero-point Energies -1291.054917 Eh
Sum of electronic and thermal Energies -1291.033009 Eh
Sum of electronic and thermal Enthalpies -1291.032065 Eh
Sum of electronic and thermal Free Energies -1291.108913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1191 -4.8234 0.4410 11.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7227 -159.2830 -158.7438 -20.6138 -1.0668 -5.6273

Report data Creative Commons License
This HTML file Creative Commons License