GENERAL INFO

Title: /MeCN SF5Staffane-Cation-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495299
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: -871.769630636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4429 1.9595 -2.3136 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2610 -119.1236 -90.2525 9.1700 -12.3699 -6.8120

JOB |

Energies

Energy Value Units
SCF Done: -871.769630636 Eh
Zero-point correction 0.335445 Eh
Thermal correction to Energy 0.353884 Eh
Thermal correction to Enthalpy 0.354828 Eh
Thermal correction to Gibbs Free Energy 0.284775 Eh
Sum of electronic and zero-point Energies -871.434185 Eh
Sum of electronic and thermal Energies -871.415747 Eh
Sum of electronic and thermal Enthalpies -871.414803 Eh
Sum of electronic and thermal Free Energies -871.484856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4429 1.9595 -2.3136 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2610 -119.1236 -90.2525 9.1700 -12.3699 -6.8120

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