GENERAL INFO

Title: /MeCN SF5BCP-Cation-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495296
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14FO
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: -677.879045572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9492 -5.5469 -0.1343 6.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8588 -64.7441 -76.5697 -7.4510 2.5543 8.4124

JOB |

Energies

Energy Value Units
SCF Done: -677.879045572 Eh
Zero-point correction 0.239231 Eh
Thermal correction to Energy 0.252821 Eh
Thermal correction to Enthalpy 0.253765 Eh
Thermal correction to Gibbs Free Energy 0.197290 Eh
Sum of electronic and zero-point Energies -677.639814 Eh
Sum of electronic and thermal Energies -677.626225 Eh
Sum of electronic and thermal Enthalpies -677.625280 Eh
Sum of electronic and thermal Free Energies -677.681755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9492 -5.5469 -0.1343 6.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8588 -64.7441 -76.5697 -7.4510 2.5543 8.4124

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