GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322414
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C5H6
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
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

Energy Value Units
SCF Done: -194.015691899 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -194.015691899 Eh
Zero-point correction 0.093542 Eh
Thermal correction to Energy 0.097522 Eh
Thermal correction to Enthalpy 0.098466 Eh
Thermal correction to Gibbs Free Energy 0.068936 Eh
Sum of electronic and zero-point Energies -193.922150 Eh
Sum of electronic and thermal Energies -193.918170 Eh
Sum of electronic and thermal Enthalpies -193.917226 Eh
Sum of electronic and thermal Free Energies -193.946755 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License