GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_beta_lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499751
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C41H35ClN7O5Ru
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: -2896.13887688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1515 6.2035 4.8054 7.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2948 -262.3813 -284.3299 6.2901 22.5331 -11.1614

JOB |

Energies

Energy Value Units
SCF Done: -2896.13887688 Eh
Zero-point correction 0.701935 Eh
Thermal correction to Energy 0.748576 Eh
Thermal correction to Enthalpy 0.749520 Eh
Thermal correction to Gibbs Free Energy 0.614919 Eh
Sum of electronic and zero-point Energies -2895.436941 Eh
Sum of electronic and thermal Energies -2895.390301 Eh
Sum of electronic and thermal Enthalpies -2895.389356 Eh
Sum of electronic and thermal Free Energies -2895.523958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1515 6.2035 4.8054 7.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2946 -262.3813 -284.3298 6.2903 22.5329 -11.1615

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