GENERAL INFO

Title: Figure2_TS25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314209
Program: Gaussian 16 ES64L-G16RevA.03
Author: Cao, Yumeng
Formula: C25H27CrNO5SiS
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3
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: -3133.58215934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4168 3.8765 2.6058 9.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4285 -214.6871 -219.3012 13.7371 11.6739 -11.3536

JOB |

Energies

Energy Value Units
SCF Done: -3133.58215934 Eh
Zero-point correction 0.463313 Eh
Thermal correction to Energy 0.501187 Eh
Thermal correction to Enthalpy 0.502131 Eh
Thermal correction to Gibbs Free Energy 0.392180 Eh
Sum of electronic and zero-point Energies -3133.118846 Eh
Sum of electronic and thermal Energies -3133.080972 Eh
Sum of electronic and thermal Enthalpies -3133.080028 Eh
Sum of electronic and thermal Free Energies -3133.189980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4168 3.8765 2.6058 9.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4283 -214.6870 -219.3012 13.7371 11.6740 -11.3535

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