GENERAL INFO

Title: /H2O SF5BCP-Cation-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495289
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: -677.880336051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0016 -5.5121 -0.1286 6.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0039 -64.8955 -76.5779 -7.6263 2.5594 8.4663

JOB |

Energies

Energy Value Units
SCF Done: -677.880336051 Eh
Zero-point correction 0.239258 Eh
Thermal correction to Energy 0.252829 Eh
Thermal correction to Enthalpy 0.253773 Eh
Thermal correction to Gibbs Free Energy 0.197500 Eh
Sum of electronic and zero-point Energies -677.641078 Eh
Sum of electronic and thermal Energies -677.627507 Eh
Sum of electronic and thermal Enthalpies -677.626563 Eh
Sum of electronic and thermal Free Energies -677.682836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0016 -5.5121 -0.1286 6.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0039 -64.8955 -76.5779 -7.6263 2.5594 8.4663

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