GENERAL INFO

Title: TS3_conf4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479573
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: -1889.72324937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8303 -2.2501 2.0711 8.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9256 -249.8115 -235.8641 5.4923 -2.7389 -0.4957

JOB |

Energies

Energy Value Units
SCF Done: -1889.72324937 Eh
Zero-point correction 0.911177 Eh
Thermal correction to Energy 0.957203 Eh
Thermal correction to Enthalpy 0.958148 Eh
Thermal correction to Gibbs Free Energy 0.835045 Eh
Sum of electronic and zero-point Energies -1888.812073 Eh
Sum of electronic and thermal Energies -1888.766046 Eh
Sum of electronic and thermal Enthalpies -1888.765102 Eh
Sum of electronic and thermal Free Energies -1888.888204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8303 -2.2501 2.0711 8.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9257 -249.8116 -235.8641 5.4924 -2.7389 -0.4957

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