GENERAL INFO

Title: 000009388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 18 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: -2648.08812600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 -1.5958 -0.7101 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0939 -174.6954 -173.7945 -5.9932 -1.8276 -0.1434

JOB |

Energies

Energy Value Units
SCF Done: -2648.08814773 Eh
Zero-point correction 0.097008 Eh
Thermal correction to Energy 0.127171 Eh
Thermal correction to Enthalpy 0.128115 Eh
Thermal correction to Gibbs Free Energy 0.034025 Eh
Sum of electronic and zero-point Energies -2647.991139 Eh
Sum of electronic and thermal Energies -2647.960977 Eh
Sum of electronic and thermal Enthalpies -2647.960033 Eh
Sum of electronic and thermal Free Energies -2648.054122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7523 1.7026 -0.3012 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6910 -174.4329 -173.7936 -5.8110 0.3379 -0.0085

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