GENERAL INFO

Title: /3c_iPr 3c_ipr_TS2_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305516
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H34N2O4Si
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1672.46130334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 -0.2398 2.7253 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3393 -193.3320 -181.0733 -19.9739 -5.9531 4.9088

JOB |

Energies

Energy Value Units
SCF Done: -1672.46130334 Eh
Zero-point correction 0.556445 Eh
Thermal correction to Energy 0.589633 Eh
Thermal correction to Enthalpy 0.590577 Eh
Thermal correction to Gibbs Free Energy 0.493852 Eh
Sum of electronic and zero-point Energies -1671.904859 Eh
Sum of electronic and thermal Energies -1671.871670 Eh
Sum of electronic and thermal Enthalpies -1671.870726 Eh
Sum of electronic and thermal Free Energies -1671.967451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 -0.2398 2.7253 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3392 -193.3320 -181.0733 -19.9739 -5.9530 4.9088

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