GENERAL INFO

Title: 000145170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 4 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: -1221.81631147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2623 0.3603 -0.3108 3.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9325 -96.6642 -99.3906 11.4321 -2.3603 -1.7019

JOB |

Energies

Energy Value Units
SCF Done: -1221.81632438 Eh
Zero-point correction 0.195843 Eh
Thermal correction to Energy 0.212402 Eh
Thermal correction to Enthalpy 0.213346 Eh
Thermal correction to Gibbs Free Energy 0.150353 Eh
Sum of electronic and zero-point Energies -1221.620482 Eh
Sum of electronic and thermal Energies -1221.603923 Eh
Sum of electronic and thermal Enthalpies -1221.602978 Eh
Sum of electronic and thermal Free Energies -1221.665971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2676 -0.4296 0.0684 3.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6005 -95.9231 -99.9361 11.8655 -0.7535 -0.1911

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