GENERAL INFO

Title: /monometallic_sodiation/TS Na2-ben-noHMDSH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216820
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H24F5NSi2Na2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2157.69392942 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2157.69392942 Eh
Zero-point correction 0.382819 Eh
Thermal correction to Energy 0.419209 Eh
Thermal correction to Enthalpy 0.420153 Eh
Thermal correction to Gibbs Free Energy 0.310202 Eh
Sum of electronic and zero-point Energies -2157.311111 Eh
Sum of electronic and thermal Energies -2157.274721 Eh
Sum of electronic and thermal Enthalpies -2157.273776 Eh
Sum of electronic and thermal Free Energies -2157.383727 Eh

IR spectrum

Selected frequency:

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