GENERAL INFO

Title: pcl5_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321985
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: Cl5P
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D3H NOp 12

JOB |

Energies


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Energies

Energy Value Units
Zero-point correction 0.008651 Eh
Thermal correction to Energy 0.016656 Eh
Thermal correction to Enthalpy 0.017601 Eh
Thermal correction to Gibbs Free Energy -0.024259 Eh
Sum of electronic and zero-point Energies -2641.482272 Eh
Sum of electronic and thermal Energies -2641.474267 Eh
Sum of electronic and thermal Enthalpies -2641.473322 Eh
Sum of electronic and thermal Free Energies -2641.515182 Eh

IR spectrum

Selected frequency:

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Energies


Energy Value Units
HF -2641.4909231 Eh

JOB |

Energies


Energy Value Units
HF -2641.4909231 Eh

JOB |

Energies


Energy Value Units
HF -2641.4909231 Eh

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