GENERAL INFO

Title: /Entry3N with iridium catalyst half-frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499781
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H30IrN5O2
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: -1841.32580977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4992 1.0281 -0.4955 5.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3055 -249.4701 -270.1457 -1.8361 -6.6632 9.9934

JOB |

Energies

Energy Value Units
SCF Done: -1841.32580977 Eh
Zero-point correction 0.574208 Eh
Thermal correction to Energy 0.608516 Eh
Thermal correction to Enthalpy 0.609460 Eh
Thermal correction to Gibbs Free Energy 0.508771 Eh
Sum of electronic and zero-point Energies -1840.751602 Eh
Sum of electronic and thermal Energies -1840.717294 Eh
Sum of electronic and thermal Enthalpies -1840.716350 Eh
Sum of electronic and thermal Free Energies -1840.817039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4992 1.0281 -0.4955 5.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3054 -249.4699 -270.1457 -1.8361 -6.6632 9.9935

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