GENERAL INFO

Title: /Figure 4_Table S3/Optimization_frequencies 2b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494463
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: -2850.75337925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8049 -1.6450 8.6146 9.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2211 -242.2105 -271.2907 -3.3381 4.1458 -4.7637

JOB |

Energies

Energy Value Units
SCF Done: -2850.75337925 Eh
Zero-point correction 0.539335 Eh
Thermal correction to Energy 0.573371 Eh
Thermal correction to Enthalpy 0.574315 Eh
Thermal correction to Gibbs Free Energy 0.474230 Eh
Sum of electronic and zero-point Energies -2850.214045 Eh
Sum of electronic and thermal Energies -2850.180009 Eh
Sum of electronic and thermal Enthalpies -2850.179064 Eh
Sum of electronic and thermal Free Energies -2850.279149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8049 -1.6450 8.6146 9.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2215 -242.2105 -271.2907 -3.3381 4.1458 -4.7637

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