GENERAL INFO

Title: 09_Ir-CH3_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251531
Program: Gaussian 16 AS64L-G16RevC.01
Author: Pikulova, Petra
Formula: C21H43IrNP2
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: -1667.01828622 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 -0.0252 -0.0013 1.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2385 -193.0519 -179.4412 -0.0060 -0.1925 0.3566

JOB |

Energies

Energy Value Units
SCF Done: -1667.01828622 Eh
Zero-point correction 0.601698 Eh
Thermal correction to Energy 0.636013 Eh
Thermal correction to Enthalpy 0.636957 Eh
Thermal correction to Gibbs Free Energy 0.539450 Eh
Sum of electronic and zero-point Energies -1666.416589 Eh
Sum of electronic and thermal Energies -1666.382273 Eh
Sum of electronic and thermal Enthalpies -1666.381329 Eh
Sum of electronic and thermal Free Energies -1666.478836 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 -0.0252 -0.0013 1.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2385 -193.0519 -179.4412 -0.0060 -0.1925 0.3566

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