GENERAL INFO

Title: Figure2_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314205
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C25H27CrNO5SiS
Calculation type: Geometry optimization Minimum
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: -3133.63136417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6757 -0.0659 -1.4182 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3878 -217.7226 -223.3246 3.9150 -7.6835 2.6670

JOB |

Energies

Energy Value Units
SCF Done: -3133.63136417 Eh
Zero-point correction 0.465937 Eh
Thermal correction to Energy 0.504018 Eh
Thermal correction to Enthalpy 0.504962 Eh
Thermal correction to Gibbs Free Energy 0.391117 Eh
Sum of electronic and zero-point Energies -3133.165427 Eh
Sum of electronic and thermal Energies -3133.127346 Eh
Sum of electronic and thermal Enthalpies -3133.126402 Eh
Sum of electronic and thermal Free Energies -3133.240248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6757 -0.0659 -1.4182 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3878 -217.7226 -223.3246 3.9150 -7.6833 2.6670

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