GENERAL INFO

Title: /DMSO SF5BCP-Cation-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495280
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14FO
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: -677.879607519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9732 -5.5290 -0.1320 6.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9243 -64.8159 -76.5691 -7.5251 2.5573 8.4423

JOB |

Energies

Energy Value Units
SCF Done: -677.879607519 Eh
Zero-point correction 0.239239 Eh
Thermal correction to Energy 0.252822 Eh
Thermal correction to Enthalpy 0.253766 Eh
Thermal correction to Gibbs Free Energy 0.197365 Eh
Sum of electronic and zero-point Energies -677.640369 Eh
Sum of electronic and thermal Energies -677.626786 Eh
Sum of electronic and thermal Enthalpies -677.625841 Eh
Sum of electronic and thermal Free Energies -677.682242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9732 -5.5290 -0.1320 6.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9243 -64.8159 -76.5691 -7.5251 2.5573 8.4423

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