GENERAL INFO

Title: /Figure S10/Optimization_frequencies Int1-2bc-cd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494551
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: -2390.42123677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 1.8787 5.0063 6.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1145 -203.4934 -227.7381 -3.0110 -3.1232 -15.6716

JOB |

Energies

Energy Value Units
SCF Done: -2390.42123677 Eh
Zero-point correction 0.539162 Eh
Thermal correction to Energy 0.571394 Eh
Thermal correction to Enthalpy 0.572338 Eh
Thermal correction to Gibbs Free Energy 0.475726 Eh
Sum of electronic and zero-point Energies -2389.882074 Eh
Sum of electronic and thermal Energies -2389.849843 Eh
Sum of electronic and thermal Enthalpies -2389.848899 Eh
Sum of electronic and thermal Free Energies -2389.945511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 1.8787 5.0063 6.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1147 -203.4934 -227.7381 -3.0111 -3.1232 -15.6716

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