GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499742
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: -2837.55163982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5020 5.2749 -2.0177 8.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.6859 -234.8036 -268.7168 -4.3306 6.9199 5.8286

JOB |

Energies

Energy Value Units
SCF Done: -2837.55163982 Eh
Zero-point correction 0.645995 Eh
Thermal correction to Energy 0.689549 Eh
Thermal correction to Enthalpy 0.690493 Eh
Thermal correction to Gibbs Free Energy 0.566271 Eh
Sum of electronic and zero-point Energies -2836.905645 Eh
Sum of electronic and thermal Energies -2836.862091 Eh
Sum of electronic and thermal Enthalpies -2836.861147 Eh
Sum of electronic and thermal Free Energies -2836.985369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5020 5.2749 -2.0176 8.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.6857 -234.8036 -268.7168 -4.3308 6.9199 5.8284

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