GENERAL INFO

Title: /Figure 4_Table S3/Optimization_frequencies 2c-Cl_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494464
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: -2850.75554647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6195 2.0818 9.6905 10.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2595 -248.5531 -258.4229 -7.4561 19.7443 8.5007

JOB |

Energies

Energy Value Units
SCF Done: -2850.75554647 Eh
Zero-point correction 0.539002 Eh
Thermal correction to Energy 0.573279 Eh
Thermal correction to Enthalpy 0.574223 Eh
Thermal correction to Gibbs Free Energy 0.473131 Eh
Sum of electronic and zero-point Energies -2850.216544 Eh
Sum of electronic and thermal Energies -2850.182268 Eh
Sum of electronic and thermal Enthalpies -2850.181324 Eh
Sum of electronic and thermal Free Energies -2850.282415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6194 2.0818 9.6905 10.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2600 -248.5531 -258.4229 -7.4560 19.7442 8.5007

Report data Creative Commons License
This HTML file Creative Commons License