GENERAL INFO

Title: Rh_ph3_irc_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328328
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H19PRh
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.353647484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2873 -0.0020 0.3342 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8895 -100.2031 -104.3606 -0.0223 2.2892 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -995.353647484 Eh
Zero-point correction 0.295372 Eh
Thermal correction to Energy 0.308477 Eh
Thermal correction to Enthalpy 0.309421 Eh
Thermal correction to Gibbs Free Energy 0.253770 Eh
Sum of electronic and zero-point Energies -995.058276 Eh
Sum of electronic and thermal Energies -995.045171 Eh
Sum of electronic and thermal Enthalpies -995.044226 Eh
Sum of electronic and thermal Free Energies -995.099877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2873 -0.0020 0.3343 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8895 -100.2031 -104.3605 -0.0223 2.2892 -0.0055

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