GENERAL INFO

Title: 000246476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10F2N2O7
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: -1297.50263749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4258 2.2559 -1.5093 6.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1159 -126.5777 -140.1849 4.2511 -10.8871 11.7434

JOB |

Energies

Energy Value Units
SCF Done: -1297.50264573 Eh
Zero-point correction 0.219793 Eh
Thermal correction to Energy 0.241868 Eh
Thermal correction to Enthalpy 0.242812 Eh
Thermal correction to Gibbs Free Energy 0.162210 Eh
Sum of electronic and zero-point Energies -1297.282853 Eh
Sum of electronic and thermal Energies -1297.260778 Eh
Sum of electronic and thermal Enthalpies -1297.259834 Eh
Sum of electronic and thermal Free Energies -1297.340436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4665 -2.2035 -1.4381 6.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7300 -126.9562 -140.0058 4.7392 10.3884 -12.1812

Report data Creative Commons License
This HTML file Creative Commons License