GENERAL INFO

Title: Figure2_TS12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314211
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: -3133.59237813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3342 2.8823 0.8706 16.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0702 -206.5156 -223.2770 6.7221 -7.9011 3.5612

JOB |

Energies

Energy Value Units
SCF Done: -3133.59237813 Eh
Zero-point correction 0.460796 Eh
Thermal correction to Energy 0.500479 Eh
Thermal correction to Enthalpy 0.501423 Eh
Thermal correction to Gibbs Free Energy 0.382608 Eh
Sum of electronic and zero-point Energies -3133.131583 Eh
Sum of electronic and thermal Energies -3133.091899 Eh
Sum of electronic and thermal Enthalpies -3133.090955 Eh
Sum of electronic and thermal Free Energies -3133.209770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3342 2.8823 0.8706 16.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0703 -206.5156 -223.2770 6.7221 -7.9011 3.5612

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