GENERAL INFO

Title: /DCM/PhAc/IrH2PhAcIMesPPh3_rotTS IrH2PhAcIMesPPh3_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451916
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C47H49IrN2OP
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2451.15914726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5715 2.3524 -1.2505 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9594 -257.1727 -287.9727 -7.1882 -0.6744 -1.1329

JOB |

Energies

Energy Value Units
SCF Done: -2451.15914726 Eh
Zero-point correction 0.828682 Eh
Thermal correction to Energy 0.880478 Eh
Thermal correction to Enthalpy 0.881422 Eh
Thermal correction to Gibbs Free Energy 0.739570 Eh
Sum of electronic and zero-point Energies -2450.330465 Eh
Sum of electronic and thermal Energies -2450.278669 Eh
Sum of electronic and thermal Enthalpies -2450.277725 Eh
Sum of electronic and thermal Free Energies -2450.419577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5716 2.3524 -1.2504 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9593 -257.1729 -287.9726 -7.1881 -0.6745 -1.1328

Report data Creative Commons License
This HTML file Creative Commons License