GENERAL INFO

Title: Figure2_TS23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314206
Program: Gaussian 16 ES64L-G16RevC.01
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: -3133.60796506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3347 0.7723 0.5371 12.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1137 -208.9243 -229.0986 5.2875 -1.6022 1.7843

JOB |

Energies

Energy Value Units
SCF Done: -3133.60796506 Eh
Zero-point correction 0.464292 Eh
Thermal correction to Energy 0.502169 Eh
Thermal correction to Enthalpy 0.503113 Eh
Thermal correction to Gibbs Free Energy 0.390817 Eh
Sum of electronic and zero-point Energies -3133.143673 Eh
Sum of electronic and thermal Energies -3133.105796 Eh
Sum of electronic and thermal Enthalpies -3133.104852 Eh
Sum of electronic and thermal Free Energies -3133.217148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3347 0.7723 0.5371 12.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1137 -208.9243 -229.0985 5.2876 -1.6023 1.7843

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