GENERAL INFO

Title: 000110596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 6 Cl 4 F 9 N 1 O 6 S 1
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: -4329.63608177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9210 0.3558 -1.8856 2.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.8287 -245.2314 -258.4216 4.1836 -7.2795 5.3593

JOB |

Energies

Energy Value Units
SCF Done: -4329.63607994 Eh
Zero-point correction 0.222556 Eh
Thermal correction to Energy 0.262488 Eh
Thermal correction to Enthalpy 0.263432 Eh
Thermal correction to Gibbs Free Energy 0.140657 Eh
Sum of electronic and zero-point Energies -4329.413524 Eh
Sum of electronic and thermal Energies -4329.373592 Eh
Sum of electronic and thermal Enthalpies -4329.372648 Eh
Sum of electronic and thermal Free Energies -4329.495423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 0.1145 1.9854 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.7457 -245.0953 -260.8961 -8.8438 -9.8182 -2.1018

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