GENERAL INFO

Title: /Figure 4_Table S3/Optimization_frequencies 2dd_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494468
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: -2850.73881401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6342 3.9765 4.6981 9.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0513 -221.1781 -276.5645 -23.5075 -35.7756 -0.9582

JOB |

Energies

Energy Value Units
SCF Done: -2850.73881401 Eh
Zero-point correction 0.539218 Eh
Thermal correction to Energy 0.573173 Eh
Thermal correction to Enthalpy 0.574117 Eh
Thermal correction to Gibbs Free Energy 0.474523 Eh
Sum of electronic and zero-point Energies -2850.199596 Eh
Sum of electronic and thermal Energies -2850.165641 Eh
Sum of electronic and thermal Enthalpies -2850.164697 Eh
Sum of electronic and thermal Free Energies -2850.264291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6342 3.9765 4.6981 9.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0516 -221.1782 -276.5645 -23.5074 -35.7755 -0.9583

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