GENERAL INFO

Title: 000107223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16 O 5 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: -2674.01816322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2757 1.7650 -1.1250 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9580 -179.1330 -181.0657 6.3121 -3.2025 0.9257

JOB |

Energies

Energy Value Units
SCF Done: -2674.01811639 Eh
Zero-point correction 0.101925 Eh
Thermal correction to Energy 0.133612 Eh
Thermal correction to Enthalpy 0.134556 Eh
Thermal correction to Gibbs Free Energy 0.032157 Eh
Sum of electronic and zero-point Energies -2673.916192 Eh
Sum of electronic and thermal Energies -2673.884505 Eh
Sum of electronic and thermal Enthalpies -2673.883560 Eh
Sum of electronic and thermal Free Energies -2673.985959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3228 2.0259 0.2528 3.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4882 -179.7886 -180.0208 -6.5887 -0.1454 -1.1669

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