GENERAL INFO

Title: /Hammett TS_NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271436
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C28H37NO9Si
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: -2109.75345216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4517 -0.0712 2.0085 6.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0471 -224.3736 -236.7225 -17.3713 -26.1662 -13.0793

JOB |

Energies

Energy Value Units
SCF Done: -2109.75345216 Eh
Zero-point correction 0.623437 Eh
Thermal correction to Energy 0.664273 Eh
Thermal correction to Enthalpy 0.665217 Eh
Thermal correction to Gibbs Free Energy 0.548248 Eh
Sum of electronic and zero-point Energies -2109.130015 Eh
Sum of electronic and thermal Energies -2109.089179 Eh
Sum of electronic and thermal Enthalpies -2109.088235 Eh
Sum of electronic and thermal Free Energies -2109.205204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4517 -0.0712 2.0085 6.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0471 -224.3736 -236.7225 -17.3714 -26.1662 -13.0793

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