GENERAL INFO

Title: Figure3_2_SCH2TMS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314202
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H21CrNO5SiS
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2863.05904213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7225 1.8475 0.7973 18.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8258 -178.2646 -189.2348 1.2158 4.1585 4.0938

JOB |

Energies

Energy Value Units
SCF Done: -2863.05904213 Eh
Zero-point correction 0.353083 Eh
Thermal correction to Energy 0.386399 Eh
Thermal correction to Enthalpy 0.387343 Eh
Thermal correction to Gibbs Free Energy 0.284394 Eh
Sum of electronic and zero-point Energies -2862.705959 Eh
Sum of electronic and thermal Energies -2862.672643 Eh
Sum of electronic and thermal Enthalpies -2862.671699 Eh
Sum of electronic and thermal Free Energies -2862.774648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7225 1.8475 0.7973 18.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8259 -178.2647 -189.2349 1.2158 4.1584 4.0938

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