GENERAL INFO

Title: /MeOH SF5BCP-35-MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495302
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14F6OS
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1574.74526327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3672 -2.8939 2.2194 5.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8508 -141.7571 -125.3899 -7.7547 -6.4077 -9.9128

JOB |

Energies

Energy Value Units
SCF Done: -1574.74526327 Eh
Zero-point correction 0.262038 Eh
Thermal correction to Energy 0.280513 Eh
Thermal correction to Enthalpy 0.281457 Eh
Thermal correction to Gibbs Free Energy 0.210590 Eh
Sum of electronic and zero-point Energies -1574.483225 Eh
Sum of electronic and thermal Energies -1574.464750 Eh
Sum of electronic and thermal Enthalpies -1574.463806 Eh
Sum of electronic and thermal Free Energies -1574.534673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3672 -2.8939 2.2194 5.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8508 -141.7571 -125.3899 -7.7547 -6.4077 -9.9128

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