GENERAL INFO

Title: TS3_conf10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479575
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: -1889.72224213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5358 -2.4840 0.5420 8.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8779 -248.5663 -236.2050 6.5551 -1.9811 0.2599

JOB |

Energies

Energy Value Units
SCF Done: -1889.72224213 Eh
Zero-point correction 0.910985 Eh
Thermal correction to Energy 0.957009 Eh
Thermal correction to Enthalpy 0.957953 Eh
Thermal correction to Gibbs Free Energy 0.835563 Eh
Sum of electronic and zero-point Energies -1888.811257 Eh
Sum of electronic and thermal Energies -1888.765233 Eh
Sum of electronic and thermal Enthalpies -1888.764289 Eh
Sum of electronic and thermal Free Energies -1888.886679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5358 -2.4840 0.5420 8.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8779 -248.5664 -236.2051 6.5551 -1.9811 0.2598

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