GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry4 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499748
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: -2375.51466885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1671 3.8578 0.5670 9.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3815 -179.0099 -201.8956 -24.9868 -9.7069 -10.4128

JOB |

Energies

Energy Value Units
SCF Done: -2375.51466885 Eh
Zero-point correction 0.460729 Eh
Thermal correction to Energy 0.499330 Eh
Thermal correction to Enthalpy 0.500274 Eh
Thermal correction to Gibbs Free Energy 0.384047 Eh
Sum of electronic and zero-point Energies -2375.053940 Eh
Sum of electronic and thermal Energies -2375.015339 Eh
Sum of electronic and thermal Enthalpies -2375.014395 Eh
Sum of electronic and thermal Free Energies -2375.130622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1671 3.8578 0.5670 9.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3815 -179.0100 -201.8956 -24.9869 -9.7069 -10.4129

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