GENERAL INFO

Title: /DCM/PhPm/IrHH2PhPmIMesPPh3 IrHH2PhPmIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451822
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H49IrN4P
Calculation type: Geometry optimization Minimum
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: -2561.67798459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1443 0.3721 1.6389 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2149 -281.3770 -307.2365 10.8708 2.8781 0.2275

JOB |

Energies

Energy Value Units
SCF Done: -2561.67798459 Eh
Zero-point correction 0.848063 Eh
Thermal correction to Energy 0.900457 Eh
Thermal correction to Enthalpy 0.901402 Eh
Thermal correction to Gibbs Free Energy 0.759254 Eh
Sum of electronic and zero-point Energies -2560.829921 Eh
Sum of electronic and thermal Energies -2560.777527 Eh
Sum of electronic and thermal Enthalpies -2560.776583 Eh
Sum of electronic and thermal Free Energies -2560.918730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1443 0.3721 1.6389 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2153 -281.3773 -307.2369 10.8706 2.8780 0.2275

Report data Creative Commons License
This HTML file Creative Commons License