GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499724
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: -1861.12090953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4072 3.0311 -0.5860 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9017 -245.7769 -265.8156 -9.0596 5.9444 6.7974

JOB |

Energies

Energy Value Units
SCF Done: -1861.12090953 Eh
Zero-point correction 0.557177 Eh
Thermal correction to Energy 0.590619 Eh
Thermal correction to Enthalpy 0.591564 Eh
Thermal correction to Gibbs Free Energy 0.493805 Eh
Sum of electronic and zero-point Energies -1860.563733 Eh
Sum of electronic and thermal Energies -1860.530290 Eh
Sum of electronic and thermal Enthalpies -1860.529346 Eh
Sum of electronic and thermal Free Energies -1860.627105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4073 3.0310 -0.5861 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9018 -245.7769 -265.8157 -9.0595 5.9445 6.7974

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