GENERAL INFO

Title: /Hammett TS_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271432
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C28H37FO7Si
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: -2004.52600369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2498 1.0073 0.6427 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1472 -209.6930 -228.1129 -3.3497 15.5510 12.4746

JOB |

Energies

Energy Value Units
SCF Done: -2004.52600369 Eh
Zero-point correction 0.612088 Eh
Thermal correction to Energy 0.651271 Eh
Thermal correction to Enthalpy 0.652215 Eh
Thermal correction to Gibbs Free Energy 0.539253 Eh
Sum of electronic and zero-point Energies -2003.913916 Eh
Sum of electronic and thermal Energies -2003.874732 Eh
Sum of electronic and thermal Enthalpies -2003.873788 Eh
Sum of electronic and thermal Free Energies -2003.986750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2498 1.0074 0.6427 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1472 -209.6930 -228.1128 -3.3497 15.5510 12.4747

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