GENERAL INFO

Title: /Entry3N with iridium catalyst TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499780
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H30IrN5O2
Calculation type: Geometry optimization TS
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: -1841.29799225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5859 1.0985 0.7852 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1024 -259.3446 -261.0677 -1.4477 -2.8817 12.1246

JOB |

Energies

Energy Value Units
SCF Done: -1841.29799225 Eh
Zero-point correction 0.572350 Eh
Thermal correction to Energy 0.606358 Eh
Thermal correction to Enthalpy 0.607302 Eh
Thermal correction to Gibbs Free Energy 0.506497 Eh
Sum of electronic and zero-point Energies -1840.725642 Eh
Sum of electronic and thermal Energies -1840.691634 Eh
Sum of electronic and thermal Enthalpies -1840.690690 Eh
Sum of electronic and thermal Free Energies -1840.791495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5860 1.0986 0.7853 2.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1024 -259.3448 -261.0677 -1.4477 -2.8817 12.1246

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