GENERAL INFO

Title: 06_Ir-Cl_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251537
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H40ClIrNP2
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: -2087.27648558 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 3.4666 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7664 -196.6819 -199.3192 -0.1112 -0.0008 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -2087.27648558 Eh
Zero-point correction 0.567586 Eh
Thermal correction to Energy 0.601388 Eh
Thermal correction to Enthalpy 0.602332 Eh
Thermal correction to Gibbs Free Energy 0.504893 Eh
Sum of electronic and zero-point Energies -2086.708900 Eh
Sum of electronic and thermal Energies -2086.675098 Eh
Sum of electronic and thermal Enthalpies -2086.674154 Eh
Sum of electronic and thermal Free Energies -2086.771593 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 3.4665 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7664 -196.6820 -199.3193 -0.1112 -0.0008 0.0044

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