GENERAL INFO

Title: 05_Ir-OH2_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251538
Program: Gaussian 16 AS64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H42IrNOP2
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: -1703.35332715 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4502 0.3858 -0.6586 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8833 -174.7664 -134.3436 -2.8481 -0.6133 0.6100

JOB |

Energies

Energy Value Units
SCF Done: -1703.35332715 Eh
Zero-point correction 0.593061 Eh
Thermal correction to Energy 0.627329 Eh
Thermal correction to Enthalpy 0.628273 Eh
Thermal correction to Gibbs Free Energy 0.530837 Eh
Sum of electronic and zero-point Energies -1702.760267 Eh
Sum of electronic and thermal Energies -1702.725998 Eh
Sum of electronic and thermal Enthalpies -1702.725054 Eh
Sum of electronic and thermal Free Energies -1702.822490 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4502 0.3858 -0.6586 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8833 -174.7664 -134.3437 -2.8481 -0.6134 0.6100

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