GENERAL INFO

Title: Figure2_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314210
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: -3133.62898547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2168 1.8771 0.6678 19.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2811 -204.3270 -228.2259 7.3235 -0.6311 0.7954

JOB |

Energies

Energy Value Units
SCF Done: -3133.62898547 Eh
Zero-point correction 0.464758 Eh
Thermal correction to Energy 0.503574 Eh
Thermal correction to Enthalpy 0.504518 Eh
Thermal correction to Gibbs Free Energy 0.389656 Eh
Sum of electronic and zero-point Energies -3133.164227 Eh
Sum of electronic and thermal Energies -3133.125412 Eh
Sum of electronic and thermal Enthalpies -3133.124468 Eh
Sum of electronic and thermal Free Energies -3133.239330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2169 1.8771 0.6679 19.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2813 -204.3271 -228.2259 7.3236 -0.6311 0.7954

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