GENERAL INFO

Title: /Figure 4_Table S3/Optimization_frequencies 2a_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494462
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29Cl2N3ORuS
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3(BJ)
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: -2850.74827994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0538 4.3198 0.1307 5.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5946 -224.2471 -290.3930 -24.0243 -16.7884 -3.6946

JOB |

Energies

Energy Value Units
SCF Done: -2850.74827994 Eh
Zero-point correction 0.539234 Eh
Thermal correction to Energy 0.573266 Eh
Thermal correction to Enthalpy 0.574210 Eh
Thermal correction to Gibbs Free Energy 0.474728 Eh
Sum of electronic and zero-point Energies -2850.209046 Eh
Sum of electronic and thermal Energies -2850.175014 Eh
Sum of electronic and thermal Enthalpies -2850.174070 Eh
Sum of electronic and thermal Free Energies -2850.273552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0537 4.3199 0.1307 5.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5952 -224.2471 -290.3931 -24.0242 -16.7884 -3.6946

Report data Creative Commons License
This HTML file Creative Commons License