GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499768
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C24H19IrN4O2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1399.05031283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3507 -2.6277 2.4072 3.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2090 -174.2754 -200.0531 -3.6578 -11.1022 -8.3785

JOB |

Energies

Energy Value Units
SCF Done: -1399.05031283 Eh
Zero-point correction 0.377569 Eh
Thermal correction to Energy 0.402270 Eh
Thermal correction to Enthalpy 0.403214 Eh
Thermal correction to Gibbs Free Energy 0.323723 Eh
Sum of electronic and zero-point Energies -1398.672744 Eh
Sum of electronic and thermal Energies -1398.648043 Eh
Sum of electronic and thermal Enthalpies -1398.647099 Eh
Sum of electronic and thermal Free Energies -1398.726590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3507 -2.6277 2.4071 3.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2090 -174.2755 -200.0531 -3.6579 -11.1022 -8.3785

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