GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry2 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499719
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C33H29IrN4O2
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: -1747.88496987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9069 -3.6588 2.6679 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9631 -229.0604 -254.8611 -3.5520 7.4392 -9.1298

JOB |

Energies

Energy Value Units
SCF Done: -1747.88496987 Eh
Zero-point correction 0.541210 Eh
Thermal correction to Energy 0.575349 Eh
Thermal correction to Enthalpy 0.576293 Eh
Thermal correction to Gibbs Free Energy 0.476035 Eh
Sum of electronic and zero-point Energies -1747.343760 Eh
Sum of electronic and thermal Energies -1747.309621 Eh
Sum of electronic and thermal Enthalpies -1747.308677 Eh
Sum of electronic and thermal Free Energies -1747.408935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 -3.6587 2.6679 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9632 -229.0605 -254.8612 -3.5520 7.4392 -9.1298

Report data Creative Commons License
This HTML file Creative Commons License