GENERAL INFO

Title: /monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216823
Program: Gaussian 09 AM64L-G09RevA.02
Author: Mu, Manting
Formula: C24H43F5N2Si4Na2
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -3031.55391670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7865 -3.9424 -0.3237 9.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5287 -259.2808 -246.5370 9.5534 -0.1803 2.3134

JOB |

Energies

Energy Value Units
SCF Done: -3031.55391670 Eh
Zero-point correction 0.624193 Eh
Thermal correction to Energy 0.676556 Eh
Thermal correction to Enthalpy 0.677500 Eh
Thermal correction to Gibbs Free Energy 0.536093 Eh
Sum of electronic and zero-point Energies -3030.929724 Eh
Sum of electronic and thermal Energies -3030.877361 Eh
Sum of electronic and thermal Enthalpies -3030.876417 Eh
Sum of electronic and thermal Free Energies -3031.017824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7865 -3.9424 -0.3237 9.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5287 -259.2808 -246.5370 9.5534 -0.1803 2.3134

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