GENERAL INFO

Title: 07_Ir-NH3_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251534
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H43IrN2P2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -1683.50978541 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2149 -0.3233 -0.2270 1.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5774 -175.1424 -137.0085 0.1609 -0.0785 0.8726

JOB |

Energies

Energy Value Units
SCF Done: -1683.50978541 Eh
Zero-point correction 0.606727 Eh
Thermal correction to Energy 0.641091 Eh
Thermal correction to Enthalpy 0.642035 Eh
Thermal correction to Gibbs Free Energy 0.544192 Eh
Sum of electronic and zero-point Energies -1682.903059 Eh
Sum of electronic and thermal Energies -1682.868694 Eh
Sum of electronic and thermal Enthalpies -1682.867750 Eh
Sum of electronic and thermal Free Energies -1682.965593 Eh

Spin

S^2

S**2 before annihilation = 0.7655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -0.3232 -0.2270 1.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5774 -175.1424 -137.0086 0.1609 -0.0786 0.8726

Report data Creative Commons License
This HTML file Creative Commons License