GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry3 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499741
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C37H32ClN6O7Ru
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: -2837.61213058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7594 6.1086 -3.5021 7.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.4612 -241.8458 -274.2731 -34.0881 -2.1852 8.2255

JOB |

Energies

Energy Value Units
SCF Done: -2837.61213058 Eh
Zero-point correction 0.649430 Eh
Thermal correction to Energy 0.693109 Eh
Thermal correction to Enthalpy 0.694053 Eh
Thermal correction to Gibbs Free Energy 0.568549 Eh
Sum of electronic and zero-point Energies -2836.962701 Eh
Sum of electronic and thermal Energies -2836.919022 Eh
Sum of electronic and thermal Enthalpies -2836.918078 Eh
Sum of electronic and thermal Free Energies -2837.043581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7594 6.1086 -3.5021 7.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.4610 -241.8458 -274.2731 -34.0882 -2.1852 8.2254

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