GENERAL INFO

Title: /H2O SF5Staffane-Cation-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495292
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: -871.770913756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4620 2.0813 -2.3785 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2844 -119.6026 -90.2739 9.1896 -12.3882 -6.6326

JOB |

Energies

Energy Value Units
SCF Done: -871.770913757 Eh
Zero-point correction 0.335371 Eh
Thermal correction to Energy 0.353836 Eh
Thermal correction to Enthalpy 0.354780 Eh
Thermal correction to Gibbs Free Energy 0.284175 Eh
Sum of electronic and zero-point Energies -871.435543 Eh
Sum of electronic and thermal Energies -871.417078 Eh
Sum of electronic and thermal Enthalpies -871.416134 Eh
Sum of electronic and thermal Free Energies -871.486739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4620 2.0813 -2.3785 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2844 -119.6026 -90.2739 9.1896 -12.3883 -6.6326

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