GENERAL INFO

Title: /Figure 5a/Optimization_frequencies Int1-2ab-cd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494567
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2390.40117768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9036 3.7879 -4.0687 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5372 -181.8459 -249.2808 25.9994 5.0179 -4.9188

JOB |

Energies

Energy Value Units
SCF Done: -2390.40117768 Eh
Zero-point correction 0.538456 Eh
Thermal correction to Energy 0.570801 Eh
Thermal correction to Enthalpy 0.571745 Eh
Thermal correction to Gibbs Free Energy 0.475059 Eh
Sum of electronic and zero-point Energies -2389.862722 Eh
Sum of electronic and thermal Energies -2389.830377 Eh
Sum of electronic and thermal Enthalpies -2389.829433 Eh
Sum of electronic and thermal Free Energies -2389.926119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9036 3.7879 -4.0687 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5374 -181.8459 -249.2808 25.9994 5.0179 -4.9188

Report data Creative Commons License
This HTML file Creative Commons License