GENERAL INFO

Title: /Figure S10/Optimization_frequencies Int2-2bc-cd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494552
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: -2390.41545772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8563 3.5398 5.8953 9.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3046 -210.9990 -221.1597 -0.1767 6.8244 10.4804

JOB |

Energies

Energy Value Units
SCF Done: -2390.41545772 Eh
Zero-point correction 0.538584 Eh
Thermal correction to Energy 0.571233 Eh
Thermal correction to Enthalpy 0.572177 Eh
Thermal correction to Gibbs Free Energy 0.473140 Eh
Sum of electronic and zero-point Energies -2389.876873 Eh
Sum of electronic and thermal Energies -2389.844225 Eh
Sum of electronic and thermal Enthalpies -2389.843281 Eh
Sum of electronic and thermal Free Energies -2389.942318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8563 3.5398 5.8953 9.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3046 -210.9990 -221.1597 -0.1767 6.8244 10.4804

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