GENERAL INFO

Title: TS3_conf15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479586
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: -1889.72126106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6569 -2.1582 1.0804 8.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3828 -249.3100 -235.6461 6.2762 -2.1820 0.6330

JOB |

Energies

Energy Value Units
SCF Done: -1889.72126106 Eh
Zero-point correction 0.911282 Eh
Thermal correction to Energy 0.957196 Eh
Thermal correction to Enthalpy 0.958140 Eh
Thermal correction to Gibbs Free Energy 0.835740 Eh
Sum of electronic and zero-point Energies -1888.809979 Eh
Sum of electronic and thermal Energies -1888.764066 Eh
Sum of electronic and thermal Enthalpies -1888.763121 Eh
Sum of electronic and thermal Free Energies -1888.885521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6569 -2.1582 1.0804 8.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3828 -249.3101 -235.6461 6.2762 -2.1821 0.6330

Report data Creative Commons License
This HTML file Creative Commons License