GENERAL INFO

Title: TS3_conf26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479566
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: -1889.71623976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0061 -2.1114 0.8410 9.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0136 -249.9213 -235.4742 6.1762 -1.8445 0.5075

JOB |

Energies

Energy Value Units
SCF Done: -1889.71623976 Eh
Zero-point correction 0.911391 Eh
Thermal correction to Energy 0.957246 Eh
Thermal correction to Enthalpy 0.958190 Eh
Thermal correction to Gibbs Free Energy 0.835739 Eh
Sum of electronic and zero-point Energies -1888.804849 Eh
Sum of electronic and thermal Energies -1888.758994 Eh
Sum of electronic and thermal Enthalpies -1888.758050 Eh
Sum of electronic and thermal Free Energies -1888.880501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0061 -2.1114 0.8410 9.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0135 -249.9212 -235.4742 6.1761 -1.8445 0.5075

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