GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499727
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H29IrN4O3
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: -1861.17232779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7177 1.5152 -1.0253 2.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9779 -246.7275 -263.3877 -7.7017 7.7871 5.6483

JOB |

Energies

Energy Value Units
SCF Done: -1861.17232779 Eh
Zero-point correction 0.557953 Eh
Thermal correction to Energy 0.594032 Eh
Thermal correction to Enthalpy 0.594976 Eh
Thermal correction to Gibbs Free Energy 0.487947 Eh
Sum of electronic and zero-point Energies -1860.614375 Eh
Sum of electronic and thermal Energies -1860.578296 Eh
Sum of electronic and thermal Enthalpies -1860.577351 Eh
Sum of electronic and thermal Free Energies -1860.684381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 1.5151 -1.0253 2.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9780 -246.7272 -263.3875 -7.7018 7.7872 5.6483

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