GENERAL INFO

Title: TS3_conf7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479577
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C31H63N4SiNa
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: -1889.72407571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6732 -2.3652 0.8099 9.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7404 -248.9884 -235.9961 6.3927 -2.5943 0.6552

JOB |

Energies

Energy Value Units
SCF Done: -1889.72407571 Eh
Zero-point correction 0.911125 Eh
Thermal correction to Energy 0.957100 Eh
Thermal correction to Enthalpy 0.958044 Eh
Thermal correction to Gibbs Free Energy 0.835974 Eh
Sum of electronic and zero-point Energies -1888.812951 Eh
Sum of electronic and thermal Energies -1888.766976 Eh
Sum of electronic and thermal Enthalpies -1888.766032 Eh
Sum of electronic and thermal Free Energies -1888.888102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6732 -2.3652 0.8099 9.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7405 -248.9886 -235.9962 6.3927 -2.5943 0.6552

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