GENERAL INFO

Title: 000059092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 4 F 8 N 1 O 3
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: -3264.69001334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3493 2.6207 2.2357 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1617 -168.1654 -165.2532 -2.5940 0.5666 8.5397

JOB |

Energies

Energy Value Units
SCF Done: -3264.69011337 Eh
Zero-point correction 0.169037 Eh
Thermal correction to Energy 0.195900 Eh
Thermal correction to Enthalpy 0.196844 Eh
Thermal correction to Gibbs Free Energy 0.109718 Eh
Sum of electronic and zero-point Energies -3264.521077 Eh
Sum of electronic and thermal Energies -3264.494213 Eh
Sum of electronic and thermal Enthalpies -3264.493269 Eh
Sum of electronic and thermal Free Energies -3264.580395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2009 -2.0555 2.9364 4.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1397 -174.2815 -158.9609 -4.0226 -0.2714 -5.8198

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