GENERAL INFO

Title: /H2O SF5BCP-35-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495288
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14F6OS
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1574.74551217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3837 -2.9120 2.2498 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8746 -141.8760 -125.4120 -7.8139 -6.4644 -9.9909

JOB |

Energies

Energy Value Units
SCF Done: -1574.74551217 Eh
Zero-point correction 0.262026 Eh
Thermal correction to Energy 0.280499 Eh
Thermal correction to Enthalpy 0.281443 Eh
Thermal correction to Gibbs Free Energy 0.210725 Eh
Sum of electronic and zero-point Energies -1574.483486 Eh
Sum of electronic and thermal Energies -1574.465013 Eh
Sum of electronic and thermal Enthalpies -1574.464069 Eh
Sum of electronic and thermal Free Energies -1574.534787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3837 -2.9120 2.2498 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8746 -141.8760 -125.4121 -7.8139 -6.4645 -9.9909

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