GENERAL INFO

Title: /figureS1 1I2Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319983
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55N4SiNa
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: -1618.19565468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9590 -0.5889 0.6875 9.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0096 -208.1034 -200.1532 5.9219 3.5303 -2.2247

JOB |

Energies

Energy Value Units
SCF Done: -1618.19565468 Eh
Zero-point correction 0.774295 Eh
Thermal correction to Energy 0.814530 Eh
Thermal correction to Enthalpy 0.815474 Eh
Thermal correction to Gibbs Free Energy 0.705628 Eh
Sum of electronic and zero-point Energies -1617.421360 Eh
Sum of electronic and thermal Energies -1617.381125 Eh
Sum of electronic and thermal Enthalpies -1617.380181 Eh
Sum of electronic and thermal Free Energies -1617.490027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9590 -0.5889 0.6875 9.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0096 -208.1034 -200.1532 5.9219 3.5303 -2.2247

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