GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry3 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499740
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C37H32ClN6O7Ru
Calculation type: Geometry optimization TS
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: -2837.52825320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7127 2.4035 -0.9329 7.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.5150 -237.1973 -276.8683 16.9115 -15.6529 12.6407

JOB |

Energies

Energy Value Units
SCF Done: -2837.52825320 Eh
Zero-point correction 0.643858 Eh
Thermal correction to Energy 0.686959 Eh
Thermal correction to Enthalpy 0.687904 Eh
Thermal correction to Gibbs Free Energy 0.567712 Eh
Sum of electronic and zero-point Energies -2836.884395 Eh
Sum of electronic and thermal Energies -2836.841294 Eh
Sum of electronic and thermal Enthalpies -2836.840350 Eh
Sum of electronic and thermal Free Energies -2836.960541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7127 2.4035 -0.9329 7.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.5151 -237.1972 -276.8683 16.9115 -15.6529 12.6407

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