GENERAL INFO

Title: 000299848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O6
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: -1215.48980828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4722 7.2381 0.0885 7.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2927 -152.1994 -136.3712 -7.1230 -8.0825 -15.2251

JOB |

Energies

Energy Value Units
SCF Done: -1215.48978854 Eh
Zero-point correction 0.285606 Eh
Thermal correction to Energy 0.307012 Eh
Thermal correction to Enthalpy 0.307956 Eh
Thermal correction to Gibbs Free Energy 0.232210 Eh
Sum of electronic and zero-point Energies -1215.204183 Eh
Sum of electronic and thermal Energies -1215.182777 Eh
Sum of electronic and thermal Enthalpies -1215.181833 Eh
Sum of electronic and thermal Free Energies -1215.257578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1168 6.9298 1.4364 7.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4144 -142.8260 -140.0486 -7.2231 -11.1349 -13.4244

Report data Creative Commons License
This HTML file Creative Commons License