GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499723
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: -1861.14242068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 2.6758 0.5963 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0009 -238.8540 -265.7928 -13.6713 15.7249 7.2367

JOB |

Energies

Energy Value Units
SCF Done: -1861.14242069 Eh
Zero-point correction 0.561618 Eh
Thermal correction to Energy 0.594685 Eh
Thermal correction to Enthalpy 0.595630 Eh
Thermal correction to Gibbs Free Energy 0.499091 Eh
Sum of electronic and zero-point Energies -1860.580803 Eh
Sum of electronic and thermal Energies -1860.547735 Eh
Sum of electronic and thermal Enthalpies -1860.546791 Eh
Sum of electronic and thermal Free Energies -1860.643329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 2.6758 0.5963 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0009 -238.8539 -265.7927 -13.6713 15.7249 7.2367

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