GENERAL INFO

Title: /Figure S9/IRC IRC-TS1-Int1-2ac-dd opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494520
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2297.70625333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -2.3839 -0.8882 7.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1985 -183.9809 -261.2281 17.5115 -12.4724 4.3113

JOB |

Energies

Energy Value Units
SCF Done: -2297.70625333 Eh
Zero-point correction 0.457565 Eh
Thermal correction to Energy 0.485297 Eh
Thermal correction to Enthalpy 0.486241 Eh
Thermal correction to Gibbs Free Energy 0.398697 Eh
Sum of electronic and zero-point Energies -2297.248689 Eh
Sum of electronic and thermal Energies -2297.220956 Eh
Sum of electronic and thermal Enthalpies -2297.220012 Eh
Sum of electronic and thermal Free Energies -2297.307556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -2.3839 -0.8882 7.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1984 -183.9808 -261.2280 17.5115 -12.4724 4.3113

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