GENERAL INFO

Title: 000109945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 20 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: -2885.64643283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0708 0.4944 -1.2880 2.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3368 -192.9463 -190.5226 3.5631 -5.3300 0.1599

JOB |

Energies

Energy Value Units
SCF Done: -2885.64645097 Eh
Zero-point correction 0.107963 Eh
Thermal correction to Energy 0.141051 Eh
Thermal correction to Enthalpy 0.141995 Eh
Thermal correction to Gibbs Free Energy 0.042359 Eh
Sum of electronic and zero-point Energies -2885.538488 Eh
Sum of electronic and thermal Energies -2885.505400 Eh
Sum of electronic and thermal Enthalpies -2885.504456 Eh
Sum of electronic and thermal Free Energies -2885.604092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1004 0.4583 -1.2530 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9368 -192.8417 -190.3063 3.2541 -4.8796 0.0234

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