GENERAL INFO

Title: TS3A_PMDETA_arm_out1_Na_TMP_H_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479536
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: -1889.71528058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1252 3.4741 -0.0904 7.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0870 -241.8891 -238.7405 -7.3113 2.3788 2.6408

JOB |

Energies

Energy Value Units
SCF Done: -1889.71528058 Eh
Zero-point correction 0.909984 Eh
Thermal correction to Energy 0.956724 Eh
Thermal correction to Enthalpy 0.957668 Eh
Thermal correction to Gibbs Free Energy 0.831967 Eh
Sum of electronic and zero-point Energies -1888.805296 Eh
Sum of electronic and thermal Energies -1888.758557 Eh
Sum of electronic and thermal Enthalpies -1888.757613 Eh
Sum of electronic and thermal Free Energies -1888.883314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1252 3.4741 -0.0904 7.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0870 -241.8891 -238.7405 -7.3113 2.3788 2.6408

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