GENERAL INFO

Title: 03_Ir-N3_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H40IrN4P2
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: -1791.26655541 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 -0.1459 4.2896 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8107 -199.5575 -212.1683 0.5551 -4.6017 0.5410

JOB |

Energies

Energy Value Units
SCF Done: -1791.26655541 Eh
Zero-point correction 0.579817 Eh
Thermal correction to Energy 0.615075 Eh
Thermal correction to Enthalpy 0.616019 Eh
Thermal correction to Gibbs Free Energy 0.515709 Eh
Sum of electronic and zero-point Energies -1790.686738 Eh
Sum of electronic and thermal Energies -1790.651481 Eh
Sum of electronic and thermal Enthalpies -1790.650537 Eh
Sum of electronic and thermal Free Energies -1790.750846 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 -0.1459 4.2896 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8106 -199.5575 -212.1683 0.5551 -4.6017 0.5410

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