GENERAL INFO

Title: 000058510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 4 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: -1146.68907911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9074 0.4832 -0.1223 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5384 -90.4079 -91.1474 0.1884 -0.2018 -0.8469

JOB |

Energies

Energy Value Units
SCF Done: -1146.68910251 Eh
Zero-point correction 0.198632 Eh
Thermal correction to Energy 0.211950 Eh
Thermal correction to Enthalpy 0.212894 Eh
Thermal correction to Gibbs Free Energy 0.158826 Eh
Sum of electronic and zero-point Energies -1146.490470 Eh
Sum of electronic and thermal Energies -1146.477153 Eh
Sum of electronic and thermal Enthalpies -1146.476208 Eh
Sum of electronic and thermal Free Energies -1146.530276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8732 -0.7948 -0.1311 5.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2554 -90.4777 -91.2893 0.9241 0.3921 0.7268

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