GENERAL INFO

Title: 06_Rh-Cl_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251535
Program: Gaussian 16 AS64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H40ClNP2Rh
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: -2093.47085881 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 3.5399 0.0000 3.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0279 -182.6874 -177.7755 -4.7038 -0.5135 10.9166

JOB |

Energies

Energy Value Units
SCF Done: -2093.47085881 Eh
Zero-point correction 0.567235 Eh
Thermal correction to Energy 0.601166 Eh
Thermal correction to Enthalpy 0.602110 Eh
Thermal correction to Gibbs Free Energy 0.504351 Eh
Sum of electronic and zero-point Energies -2092.903623 Eh
Sum of electronic and thermal Energies -2092.869693 Eh
Sum of electronic and thermal Enthalpies -2092.868749 Eh
Sum of electronic and thermal Free Energies -2092.966508 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 3.5399 0.0000 3.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0279 -182.6874 -177.7755 -4.7038 -0.5135 10.9166

Report data Creative Commons License
This HTML file Creative Commons License