GENERAL INFO

Title: 000157540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 3 F 3 N 4 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: -2696.67042298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3519 0.0026 -0.9611 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8134 -189.5321 -175.6889 -3.1285 -4.9353 4.8826

JOB |

Energies

Energy Value Units
SCF Done: -2696.67045970 Eh
Zero-point correction 0.185431 Eh
Thermal correction to Energy 0.210441 Eh
Thermal correction to Enthalpy 0.211385 Eh
Thermal correction to Gibbs Free Energy 0.127871 Eh
Sum of electronic and zero-point Energies -2696.485029 Eh
Sum of electronic and thermal Energies -2696.460019 Eh
Sum of electronic and thermal Enthalpies -2696.459075 Eh
Sum of electronic and thermal Free Energies -2696.542588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3366 -0.4541 -0.9052 3.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9777 -187.9556 -176.7181 -0.3056 5.8574 6.2425

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