GENERAL INFO

Title: /Hammett TS_CO2Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271431
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C30H40O9Si
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: -2133.12314095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4775 -2.6584 1.3993 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1997 -224.4667 -243.6079 9.1730 -21.1283 -6.8686

JOB |

Energies

Energy Value Units
SCF Done: -2133.12314095 Eh
Zero-point correction 0.664242 Eh
Thermal correction to Energy 0.706981 Eh
Thermal correction to Enthalpy 0.707925 Eh
Thermal correction to Gibbs Free Energy 0.586710 Eh
Sum of electronic and zero-point Energies -2132.458899 Eh
Sum of electronic and thermal Energies -2132.416160 Eh
Sum of electronic and thermal Enthalpies -2132.415216 Eh
Sum of electronic and thermal Free Energies -2132.536431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4775 -2.6584 1.3993 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1998 -224.4667 -243.6079 9.1730 -21.1283 -6.8686

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