GENERAL INFO

Title: 08_Ir-Br_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251532
Program: Gaussian 16 AS64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H40BrIrNP2
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: -4201.07570109 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0008 3.7372 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1306 -202.5162 -205.9031 -0.0734 -0.0009 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -4201.07570109 Eh
Zero-point correction 0.567165 Eh
Thermal correction to Energy 0.601226 Eh
Thermal correction to Enthalpy 0.602170 Eh
Thermal correction to Gibbs Free Energy 0.503534 Eh
Sum of electronic and zero-point Energies -4200.508536 Eh
Sum of electronic and thermal Energies -4200.474475 Eh
Sum of electronic and thermal Enthalpies -4200.473531 Eh
Sum of electronic and thermal Free Energies -4200.572167 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0008 3.7372 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1305 -202.5162 -205.9031 -0.0734 -0.0009 0.0056

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