GENERAL INFO

Title: 04_Ir-F_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251539
Program: Gaussian 16 AS64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H40FIrNP2
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: -1726.98010546 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0019 2.7249 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2044 -188.8721 -189.7824 -0.3441 -0.0006 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1726.98010546 Eh
Zero-point correction 0.568177 Eh
Thermal correction to Energy 0.601655 Eh
Thermal correction to Enthalpy 0.602599 Eh
Thermal correction to Gibbs Free Energy 0.506042 Eh
Sum of electronic and zero-point Energies -1726.411929 Eh
Sum of electronic and thermal Energies -1726.378451 Eh
Sum of electronic and thermal Enthalpies -1726.377507 Eh
Sum of electronic and thermal Free Energies -1726.474064 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0019 2.7249 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2045 -188.8721 -189.7824 -0.3441 -0.0006 0.0052

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