GENERAL INFO

Title: /DMSO SF5Staffane-Cation-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495284
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20FO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -871.770188925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4542 2.0108 -2.3406 4.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2666 -119.3358 -90.2625 9.1688 -12.3797 -6.7333

JOB |

Energies

Energy Value Units
SCF Done: -871.770188925 Eh
Zero-point correction 0.335414 Eh
Thermal correction to Energy 0.353863 Eh
Thermal correction to Enthalpy 0.354807 Eh
Thermal correction to Gibbs Free Energy 0.284581 Eh
Sum of electronic and zero-point Energies -871.434775 Eh
Sum of electronic and thermal Energies -871.416326 Eh
Sum of electronic and thermal Enthalpies -871.415382 Eh
Sum of electronic and thermal Free Energies -871.485608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4542 2.0108 -2.3406 4.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2666 -119.3358 -90.2625 9.1688 -12.3797 -6.7334

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