GENERAL INFO

Title: /Figure 5b/Optimization_frequencies 2c-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494512
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: -2850.75666765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8313 3.9875 8.9164 10.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6840 -231.6489 -263.0331 -5.3765 -21.0587 1.4067

JOB |

Energies

Energy Value Units
SCF Done: -2850.75666765 Eh
Zero-point correction 0.539275 Eh
Thermal correction to Energy 0.573442 Eh
Thermal correction to Enthalpy 0.574386 Eh
Thermal correction to Gibbs Free Energy 0.474358 Eh
Sum of electronic and zero-point Energies -2850.217392 Eh
Sum of electronic and thermal Energies -2850.183226 Eh
Sum of electronic and thermal Enthalpies -2850.182282 Eh
Sum of electronic and thermal Free Energies -2850.282310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8314 3.9875 8.9165 10.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6836 -231.6488 -263.0330 -5.3765 -21.0586 1.4067

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