GENERAL INFO

Title: 000123564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 F 3 O 3 Si 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: -1487.23463440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6381 0.1540 1.8301 4.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1217 -107.6547 -108.9544 4.4256 4.7013 0.6876

JOB |

Energies

Energy Value Units
SCF Done: -1487.23464869 Eh
Zero-point correction 0.216382 Eh
Thermal correction to Energy 0.237794 Eh
Thermal correction to Enthalpy 0.238739 Eh
Thermal correction to Gibbs Free Energy 0.164409 Eh
Sum of electronic and zero-point Energies -1487.018267 Eh
Sum of electronic and thermal Energies -1486.996854 Eh
Sum of electronic and thermal Enthalpies -1486.995910 Eh
Sum of electronic and thermal Free Energies -1487.070239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4911 -1.2891 1.7490 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7345 -107.7668 -109.4721 5.7268 -1.3812 0.6269

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