GENERAL INFO

Title: Na2-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197679
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C26H53F5N2O4Si4Na2
Calculation type: Geometry optimization TS
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: -3414.57637927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7729 -1.7341 -1.0454 7.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.7973 -296.4915 -286.4970 16.2250 -1.1143 -1.9901

JOB |

Energies

Energy Value Units
SCF Done: -3414.57637927 Eh
Zero-point correction 0.774014 Eh
Thermal correction to Energy 0.833141 Eh
Thermal correction to Enthalpy 0.834085 Eh
Thermal correction to Gibbs Free Energy 0.679308 Eh
Sum of electronic and zero-point Energies -3413.802365 Eh
Sum of electronic and thermal Energies -3413.743239 Eh
Sum of electronic and thermal Enthalpies -3413.742295 Eh
Sum of electronic and thermal Free Energies -3413.897071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7729 -1.7341 -1.0454 7.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.7973 -296.4915 -286.4970 16.2249 -1.1143 -1.9901

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