GENERAL INFO

Title: /Hammett TS_NMe2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271435
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C30H43NO7Si
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: -2039.23648441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 -1.8158 -0.2675 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5349 -226.2212 -241.8443 8.1430 -10.6837 -9.3356

JOB |

Energies

Energy Value Units
SCF Done: -2039.23648441 Eh
Zero-point correction 0.694198 Eh
Thermal correction to Energy 0.736728 Eh
Thermal correction to Enthalpy 0.737672 Eh
Thermal correction to Gibbs Free Energy 0.617818 Eh
Sum of electronic and zero-point Energies -2038.542286 Eh
Sum of electronic and thermal Energies -2038.499756 Eh
Sum of electronic and thermal Enthalpies -2038.498812 Eh
Sum of electronic and thermal Free Energies -2038.618666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 -1.8157 -0.2676 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5349 -226.2212 -241.8443 8.1430 -10.6837 -9.3355

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