GENERAL INFO

Title: /DCM/PhAc/IrHH2PhAcIMesPPh3 IrHH2PhAcIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451722
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C47H49IrN2OP
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: -2451.17372337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0932 -0.3406 0.3167 1.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7702 -261.4499 -287.7270 -9.9701 -0.2148 2.1721

JOB |

Energies

Energy Value Units
SCF Done: -2451.17372337 Eh
Zero-point correction 0.828269 Eh
Thermal correction to Energy 0.879742 Eh
Thermal correction to Enthalpy 0.880686 Eh
Thermal correction to Gibbs Free Energy 0.740832 Eh
Sum of electronic and zero-point Energies -2450.345454 Eh
Sum of electronic and thermal Energies -2450.293981 Eh
Sum of electronic and thermal Enthalpies -2450.293037 Eh
Sum of electronic and thermal Free Energies -2450.432891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0932 -0.3406 0.3167 1.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7700 -261.4498 -287.7269 -9.9701 -0.2147 2.1721

Report data Creative Commons License
This HTML file Creative Commons License