GENERAL INFO

Title: /1s 1s_TS2_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305504
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H27NO6Si
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: -1497.25746654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4336 -0.3484 4.5275 4.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2009 -149.7003 -159.0136 15.7400 -12.8776 5.5635

JOB |

Energies

Energy Value Units
SCF Done: -1497.25746654 Eh
Zero-point correction 0.437630 Eh
Thermal correction to Energy 0.466755 Eh
Thermal correction to Enthalpy 0.467699 Eh
Thermal correction to Gibbs Free Energy 0.378187 Eh
Sum of electronic and zero-point Energies -1496.819836 Eh
Sum of electronic and thermal Energies -1496.790712 Eh
Sum of electronic and thermal Enthalpies -1496.789768 Eh
Sum of electronic and thermal Free Energies -1496.879279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4336 -0.3484 4.5275 4.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2009 -149.7003 -159.0136 15.7400 -12.8776 5.5635

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