GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499729
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C35H30ClN6O6Ru
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2685.03465184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0162 1.2729 -2.0442 7.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7608 -220.5428 -257.4200 14.0440 -14.7422 11.7589

JOB |

Energies

Energy Value Units
SCF Done: -2685.03465184 Eh
Zero-point correction 0.606962 Eh
Thermal correction to Energy 0.648886 Eh
Thermal correction to Enthalpy 0.649830 Eh
Thermal correction to Gibbs Free Energy 0.531473 Eh
Sum of electronic and zero-point Energies -2684.427690 Eh
Sum of electronic and thermal Energies -2684.385766 Eh
Sum of electronic and thermal Enthalpies -2684.384822 Eh
Sum of electronic and thermal Free Energies -2684.503179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0163 1.2729 -2.0442 7.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7609 -220.5431 -257.4201 14.0440 -14.7422 11.7590

Report data Creative Commons License
This HTML file Creative Commons License