GENERAL INFO

Title: 000190791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 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: -1460.09760388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3827 5.3135 -2.3589 6.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6214 -171.0712 -176.0370 31.7770 19.3702 -1.8807

JOB |

Energies

Energy Value Units
SCF Done: -1460.09761413 Eh
Zero-point correction 0.322327 Eh
Thermal correction to Energy 0.347506 Eh
Thermal correction to Enthalpy 0.348450 Eh
Thermal correction to Gibbs Free Energy 0.267557 Eh
Sum of electronic and zero-point Energies -1459.775287 Eh
Sum of electronic and thermal Energies -1459.750109 Eh
Sum of electronic and thermal Enthalpies -1459.749164 Eh
Sum of electronic and thermal Free Energies -1459.830057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2310 -5.2628 2.6651 6.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9487 -169.8987 -175.9872 -32.2295 -17.6772 -1.8577

Report data Creative Commons License
This HTML file Creative Commons License