GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry2 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499722
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C33H29IrN4O2
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: -1747.93772051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4577 -0.5861 3.7395 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5857 -233.6223 -244.3316 2.1233 16.8256 -4.4818

JOB |

Energies

Energy Value Units
SCF Done: -1747.93772051 Eh
Zero-point correction 0.541511 Eh
Thermal correction to Energy 0.578490 Eh
Thermal correction to Enthalpy 0.579435 Eh
Thermal correction to Gibbs Free Energy 0.467934 Eh
Sum of electronic and zero-point Energies -1747.396210 Eh
Sum of electronic and thermal Energies -1747.359230 Eh
Sum of electronic and thermal Enthalpies -1747.358286 Eh
Sum of electronic and thermal Free Energies -1747.469786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4576 -0.5861 3.7395 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5858 -233.6225 -244.3315 2.1234 16.8256 -4.4818

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