GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry4 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499746
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C27H22ClN6O6Ru
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: -2375.56929511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5574 -5.0707 -2.4341 11.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2699 -201.4686 -199.3462 -20.8458 6.7626 1.4434

JOB |

Energies

Energy Value Units
SCF Done: -2375.56929511 Eh
Zero-point correction 0.469798 Eh
Thermal correction to Energy 0.504471 Eh
Thermal correction to Enthalpy 0.505415 Eh
Thermal correction to Gibbs Free Energy 0.400778 Eh
Sum of electronic and zero-point Energies -2375.099498 Eh
Sum of electronic and thermal Energies -2375.064824 Eh
Sum of electronic and thermal Enthalpies -2375.063880 Eh
Sum of electronic and thermal Free Energies -2375.168518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5574 -5.0706 -2.4341 11.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2699 -201.4685 -199.3462 -20.8457 6.7625 1.4434

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