GENERAL INFO

Title: 000179260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 1 Cl 6 F 3 N 2 O 1 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: -4060.79776855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5646 -1.2636 -0.2748 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3449 -182.8107 -188.9593 7.2901 -9.1952 1.7015

JOB |

Energies

Energy Value Units
SCF Done: -4060.79776954 Eh
Zero-point correction 0.104304 Eh
Thermal correction to Energy 0.127822 Eh
Thermal correction to Enthalpy 0.128766 Eh
Thermal correction to Gibbs Free Energy 0.046886 Eh
Sum of electronic and zero-point Energies -4060.693466 Eh
Sum of electronic and thermal Energies -4060.669947 Eh
Sum of electronic and thermal Enthalpies -4060.669003 Eh
Sum of electronic and thermal Free Energies -4060.750884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6974 0.9737 -0.7460 1.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5842 -184.7110 -189.6580 2.0903 11.0990 -3.0307

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