GENERAL INFO

Title: TS3B_PMDETA_arm_out2_Na_TMP_H_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479530
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: -1889.71645981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2044 -1.9451 0.2403 9.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4453 -250.2605 -237.5273 -5.2989 -0.9762 0.5466

JOB |

Energies

Energy Value Units
SCF Done: -1889.71645981 Eh
Zero-point correction 0.909318 Eh
Thermal correction to Energy 0.956314 Eh
Thermal correction to Enthalpy 0.957258 Eh
Thermal correction to Gibbs Free Energy 0.829514 Eh
Sum of electronic and zero-point Energies -1888.807141 Eh
Sum of electronic and thermal Energies -1888.760146 Eh
Sum of electronic and thermal Enthalpies -1888.759202 Eh
Sum of electronic and thermal Free Energies -1888.886946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2044 -1.9451 0.2403 9.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4453 -250.2605 -237.5273 -5.2989 -0.9762 0.5466

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