GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499733
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: -2685.06110042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1361 2.4660 0.4984 9.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2550 -260.1132 -255.4320 41.7284 4.0143 -11.3385

JOB |

Energies

Energy Value Units
SCF Done: -2685.06110042 Eh
Zero-point correction 0.600881 Eh
Thermal correction to Energy 0.645501 Eh
Thermal correction to Enthalpy 0.646445 Eh
Thermal correction to Gibbs Free Energy 0.517143 Eh
Sum of electronic and zero-point Energies -2684.460220 Eh
Sum of electronic and thermal Energies -2684.415600 Eh
Sum of electronic and thermal Enthalpies -2684.414656 Eh
Sum of electronic and thermal Free Energies -2684.543957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1361 2.4659 0.4984 9.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2555 -260.1129 -255.4321 41.7284 4.0141 -11.3385

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