GENERAL INFO

Title: Figure2_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314212
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: -3133.61158903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0073 0.0934 1.5102 9.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9886 -212.7512 -225.8617 2.1437 -8.2652 6.1980

JOB |

Energies

Energy Value Units
SCF Done: -3133.61158903 Eh
Zero-point correction 0.463875 Eh
Thermal correction to Energy 0.503549 Eh
Thermal correction to Enthalpy 0.504493 Eh
Thermal correction to Gibbs Free Energy 0.386843 Eh
Sum of electronic and zero-point Energies -3133.147714 Eh
Sum of electronic and thermal Energies -3133.108040 Eh
Sum of electronic and thermal Enthalpies -3133.107096 Eh
Sum of electronic and thermal Free Energies -3133.224746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0073 0.0934 1.5102 9.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9886 -212.7513 -225.8616 2.1437 -8.2652 6.1980

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