GENERAL INFO

Title: 000111622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 6 Cl 4 F 13 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: -4804.76651388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9253 5.8755 -3.7177 8.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4305 -271.1127 -297.1626 -27.2245 7.6368 -14.9200

JOB |

Energies

Energy Value Units
SCF Done: -4804.76653903 Eh
Zero-point correction 0.244420 Eh
Thermal correction to Energy 0.289940 Eh
Thermal correction to Enthalpy 0.290884 Eh
Thermal correction to Gibbs Free Energy 0.158820 Eh
Sum of electronic and zero-point Energies -4804.522119 Eh
Sum of electronic and thermal Energies -4804.476599 Eh
Sum of electronic and thermal Enthalpies -4804.475655 Eh
Sum of electronic and thermal Free Energies -4804.607719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0134 6.8905 -0.0408 8.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.9683 -261.3406 -302.9352 26.0497 -8.1173 -4.8044

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