GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry3 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499743
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: -2837.58769496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3741 -0.8632 1.4290 6.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5782 -262.0662 -264.9831 -43.4310 -0.8050 -3.7408

JOB |

Energies

Energy Value Units
SCF Done: -2837.58769496 Eh
Zero-point correction 0.645266 Eh
Thermal correction to Energy 0.691329 Eh
Thermal correction to Enthalpy 0.692273 Eh
Thermal correction to Gibbs Free Energy 0.559425 Eh
Sum of electronic and zero-point Energies -2836.942429 Eh
Sum of electronic and thermal Energies -2836.896366 Eh
Sum of electronic and thermal Enthalpies -2836.895422 Eh
Sum of electronic and thermal Free Energies -2837.028270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3741 -0.8631 1.4290 6.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5782 -262.0661 -264.9831 -43.4309 -0.8050 -3.7408

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