GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry1 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499717
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C32H27IrN4O2
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: -1708.64828024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6145 -0.8660 1.6642 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6291 -224.2493 -252.8183 -3.6392 6.3181 4.3348

JOB |

Energies

Energy Value Units
SCF Done: -1708.64828024 Eh
Zero-point correction 0.514449 Eh
Thermal correction to Energy 0.549453 Eh
Thermal correction to Enthalpy 0.550398 Eh
Thermal correction to Gibbs Free Energy 0.446694 Eh
Sum of electronic and zero-point Energies -1708.133831 Eh
Sum of electronic and thermal Energies -1708.098827 Eh
Sum of electronic and thermal Enthalpies -1708.097883 Eh
Sum of electronic and thermal Free Energies -1708.201586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6146 -0.8660 1.6642 3.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6287 -224.2489 -252.8181 -3.6392 6.3179 4.3348

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