GENERAL INFO

Title: /Hammett TS_CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271430
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C29H37NO7Si
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: -1997.54010191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2235 0.3076 2.1306 6.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9726 -219.7082 -234.7250 -20.2461 -27.3881 -17.5456

JOB |

Energies

Energy Value Units
SCF Done: -1997.54010191 Eh
Zero-point correction 0.619061 Eh
Thermal correction to Energy 0.659226 Eh
Thermal correction to Enthalpy 0.660170 Eh
Thermal correction to Gibbs Free Energy 0.544569 Eh
Sum of electronic and zero-point Energies -1996.921041 Eh
Sum of electronic and thermal Energies -1996.880876 Eh
Sum of electronic and thermal Enthalpies -1996.879932 Eh
Sum of electronic and thermal Free Energies -1996.995532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2235 0.3076 2.1307 6.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9725 -219.7081 -234.7250 -20.2460 -27.3881 -17.5456

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