GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499737
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C36H32ClN6O6Ru
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: -2724.35399403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3358 2.1090 -4.5748 9.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2782 -237.7664 -267.4659 28.1452 21.3813 -8.1624

JOB |

Energies

Energy Value Units
SCF Done: -2724.35399403 Eh
Zero-point correction 0.627581 Eh
Thermal correction to Energy 0.674597 Eh
Thermal correction to Enthalpy 0.675541 Eh
Thermal correction to Gibbs Free Energy 0.540862 Eh
Sum of electronic and zero-point Energies -2723.726413 Eh
Sum of electronic and thermal Energies -2723.679397 Eh
Sum of electronic and thermal Enthalpies -2723.678453 Eh
Sum of electronic and thermal Free Energies -2723.813132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3358 2.1090 -4.5748 9.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2783 -237.7665 -267.4659 28.1453 21.3813 -8.1624

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