GENERAL INFO

Title: /DCM/PhPm/IrH2PhPmIMesPPh3 IrH2PhPmIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451816
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: -2561.68699378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 -2.1201 -2.1171 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7300 -285.8733 -281.9945 4.1624 -9.0142 3.3035

JOB |

Energies

Energy Value Units
SCF Done: -2561.68699378 Eh
Zero-point correction 0.850322 Eh
Thermal correction to Energy 0.902759 Eh
Thermal correction to Enthalpy 0.903703 Eh
Thermal correction to Gibbs Free Energy 0.761491 Eh
Sum of electronic and zero-point Energies -2560.836671 Eh
Sum of electronic and thermal Energies -2560.784235 Eh
Sum of electronic and thermal Enthalpies -2560.783291 Eh
Sum of electronic and thermal Free Energies -2560.925503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 -2.1202 -2.1171 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7302 -285.8733 -281.9949 4.1624 -9.0143 3.3035

Report data Creative Commons License
This HTML file Creative Commons License