GENERAL INFO

Title: TS3_conf27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479565
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: -1889.71646070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8717 -2.1535 1.0986 9.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9615 -250.5028 -235.3272 6.0406 -1.6930 0.1335

JOB |

Energies

Energy Value Units
SCF Done: -1889.71646070 Eh
Zero-point correction 0.911555 Eh
Thermal correction to Energy 0.957356 Eh
Thermal correction to Enthalpy 0.958300 Eh
Thermal correction to Gibbs Free Energy 0.836240 Eh
Sum of electronic and zero-point Energies -1888.804906 Eh
Sum of electronic and thermal Energies -1888.759104 Eh
Sum of electronic and thermal Enthalpies -1888.758160 Eh
Sum of electronic and thermal Free Energies -1888.880221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8717 -2.1535 1.0985 9.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9615 -250.5028 -235.3272 6.0406 -1.6931 0.1335

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