GENERAL INFO

Title: 000183121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 2 F 6 N 5 O 4
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: -2629.32818031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0327 -0.0947 -1.8999 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2402 -205.8433 -185.1480 4.6295 -4.4369 -1.7155

JOB |

Energies

Energy Value Units
SCF Done: -2629.32820933 Eh
Zero-point correction 0.215422 Eh
Thermal correction to Energy 0.244343 Eh
Thermal correction to Enthalpy 0.245287 Eh
Thermal correction to Gibbs Free Energy 0.152715 Eh
Sum of electronic and zero-point Energies -2629.112787 Eh
Sum of electronic and thermal Energies -2629.083866 Eh
Sum of electronic and thermal Enthalpies -2629.082922 Eh
Sum of electronic and thermal Free Energies -2629.175495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9709 -1.4305 -1.3027 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2802 -196.3698 -193.6520 0.3338 -5.2911 10.2442

Report data Creative Commons License
This HTML file Creative Commons License