GENERAL INFO

Title: /Figure 4_Table S3/Optimization_frequencies 2du_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494467
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
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2850.74783436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2718 1.5229 5.9314 8.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0446 -213.0486 -290.8160 15.4215 15.0645 -1.6471

JOB |

Energies

Energy Value Units
SCF Done: -2850.74783436 Eh
Zero-point correction 0.539385 Eh
Thermal correction to Energy 0.573181 Eh
Thermal correction to Enthalpy 0.574126 Eh
Thermal correction to Gibbs Free Energy 0.475294 Eh
Sum of electronic and zero-point Energies -2850.208449 Eh
Sum of electronic and thermal Energies -2850.174653 Eh
Sum of electronic and thermal Enthalpies -2850.173709 Eh
Sum of electronic and thermal Free Energies -2850.272540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2719 1.5228 5.9314 8.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0441 -213.0485 -290.8160 15.4217 15.0645 -1.6472

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