GENERAL INFO

Title: 000157550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 1 F 6 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: -2075.39750730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5480 1.0171 -3.4104 5.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9607 -180.8692 -162.2948 5.3808 -18.5289 2.2953

JOB |

Energies

Energy Value Units
SCF Done: -2075.39748539 Eh
Zero-point correction 0.180964 Eh
Thermal correction to Energy 0.205396 Eh
Thermal correction to Enthalpy 0.206341 Eh
Thermal correction to Gibbs Free Energy 0.124331 Eh
Sum of electronic and zero-point Energies -2075.216522 Eh
Sum of electronic and thermal Energies -2075.192089 Eh
Sum of electronic and thermal Enthalpies -2075.191145 Eh
Sum of electronic and thermal Free Energies -2075.273154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4005 -2.7309 -2.4960 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5703 -177.2015 -164.4775 14.7209 13.2455 7.9318

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