GENERAL INFO

Title: Rh_pcy2ph
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C32H43PRh
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1694.55480768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 -1.2759 -1.2922 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9661 -195.9638 -201.3655 1.7093 -3.4860 5.3574

JOB |

Energies

Energy Value Units
SCF Done: -1694.55480768 Eh
Zero-point correction 0.686959 Eh
Thermal correction to Energy 0.715966 Eh
Thermal correction to Enthalpy 0.716910 Eh
Thermal correction to Gibbs Free Energy 0.627746 Eh
Sum of electronic and zero-point Energies -1693.867848 Eh
Sum of electronic and thermal Energies -1693.838842 Eh
Sum of electronic and thermal Enthalpies -1693.837898 Eh
Sum of electronic and thermal Free Energies -1693.927062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 -1.2759 -1.2923 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9660 -195.9639 -201.3655 1.7093 -3.4860 5.3574

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