GENERAL INFO

Title: /MeOH SF5Staffane-Cation-MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495306
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20FO
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -871.769410219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4377 1.9399 -2.3032 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2601 -119.0389 -90.2484 9.1729 -12.3655 -6.8432

JOB |

Energies

Energy Value Units
SCF Done: -871.769410219 Eh
Zero-point correction 0.335459 Eh
Thermal correction to Energy 0.353893 Eh
Thermal correction to Enthalpy 0.354837 Eh
Thermal correction to Gibbs Free Energy 0.284841 Eh
Sum of electronic and zero-point Energies -871.433952 Eh
Sum of electronic and thermal Energies -871.415517 Eh
Sum of electronic and thermal Enthalpies -871.414573 Eh
Sum of electronic and thermal Free Energies -871.484570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4377 1.9399 -2.3032 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2601 -119.0388 -90.2484 9.1729 -12.3655 -6.8432

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