GENERAL INFO

Title: 000183866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 F 6 N 2 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: -2486.07944542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9610 0.9569 1.0226 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1031 -150.1076 -150.0822 5.7093 -1.1194 1.2664

JOB |

Energies

Energy Value Units
SCF Done: -2486.07933448 Eh
Zero-point correction 0.162736 Eh
Thermal correction to Energy 0.184390 Eh
Thermal correction to Enthalpy 0.185334 Eh
Thermal correction to Gibbs Free Energy 0.107780 Eh
Sum of electronic and zero-point Energies -2485.916598 Eh
Sum of electronic and thermal Energies -2485.894945 Eh
Sum of electronic and thermal Enthalpies -2485.894000 Eh
Sum of electronic and thermal Free Energies -2485.971554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9696 1.2560 -0.6051 1.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8757 -149.2879 -150.9505 -4.5561 -3.1705 -0.8569

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