GENERAL INFO

Title: 01_Ir-NH2_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251544
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H42IrN2P2
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: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1683.09050833 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 -0.0257 -0.0079 0.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6360 -194.2715 -179.9498 0.6153 -0.2344 0.2999

JOB |

Energies

Energy Value Units
SCF Done: -1683.09050833 Eh
Zero-point correction 0.592345 Eh
Thermal correction to Energy 0.626203 Eh
Thermal correction to Enthalpy 0.627147 Eh
Thermal correction to Gibbs Free Energy 0.530670 Eh
Sum of electronic and zero-point Energies -1682.498163 Eh
Sum of electronic and thermal Energies -1682.464305 Eh
Sum of electronic and thermal Enthalpies -1682.463361 Eh
Sum of electronic and thermal Free Energies -1682.559839 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 -0.0257 -0.0079 0.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6360 -194.2715 -179.9498 0.6153 -0.2344 0.2999

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