GENERAL INFO

Title: /1t 1t_TS2_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305511
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H33NO6Si
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: -1615.14150758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2400 -0.3802 4.1525 4.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0606 -174.8768 -176.8598 18.1911 -7.2308 6.6597

JOB |

Energies

Energy Value Units
SCF Done: -1615.14150758 Eh
Zero-point correction 0.523157 Eh
Thermal correction to Energy 0.556080 Eh
Thermal correction to Enthalpy 0.557024 Eh
Thermal correction to Gibbs Free Energy 0.459138 Eh
Sum of electronic and zero-point Energies -1614.618351 Eh
Sum of electronic and thermal Energies -1614.585427 Eh
Sum of electronic and thermal Enthalpies -1614.584483 Eh
Sum of electronic and thermal Free Energies -1614.682370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2400 -0.3802 4.1525 4.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0606 -174.8768 -176.8597 18.1911 -7.2308 6.6596

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