GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499726
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H29IrN4O3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1861.13912608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1958 2.2946 -0.0382 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4939 -256.0687 -256.8309 -3.3527 1.7797 9.3446

JOB |

Energies

Energy Value Units
SCF Done: -1861.13912608 Eh
Zero-point correction 0.559154 Eh
Thermal correction to Energy 0.593156 Eh
Thermal correction to Enthalpy 0.594100 Eh
Thermal correction to Gibbs Free Energy 0.493533 Eh
Sum of electronic and zero-point Energies -1860.579972 Eh
Sum of electronic and thermal Energies -1860.545970 Eh
Sum of electronic and thermal Enthalpies -1860.545026 Eh
Sum of electronic and thermal Free Energies -1860.645593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1957 2.2947 -0.0382 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4936 -256.0687 -256.8309 -3.3528 1.7795 9.3446

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