GENERAL INFO

Title: 000100808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 F 4 N 1 O 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: -1961.30704299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1376 -4.0130 -3.5264 5.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1626 -157.5114 -138.0484 -0.6326 3.9014 -1.6849

JOB |

Energies

Energy Value Units
SCF Done: -1961.30703240 Eh
Zero-point correction 0.185685 Eh
Thermal correction to Energy 0.206452 Eh
Thermal correction to Enthalpy 0.207396 Eh
Thermal correction to Gibbs Free Energy 0.132290 Eh
Sum of electronic and zero-point Energies -1961.121347 Eh
Sum of electronic and thermal Energies -1961.100580 Eh
Sum of electronic and thermal Enthalpies -1961.099636 Eh
Sum of electronic and thermal Free Energies -1961.174742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7454 -0.0908 -5.4821 5.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4213 -143.9774 -151.4794 -4.4214 -1.2624 8.0868

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