GENERAL INFO

Title: /Scaling_factors OH_(opt-freq)_-_PBE0-DH_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479254
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: HO
Calculation type: Geometry optimization Minimum
Method(s):
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.0589148424 Eh

JOB |

Energies

Energy Value Units
SCF Done: -75.0589148424 Eh
Zero-point correction 0.007303 Eh
Thermal correction to Energy 0.009663 Eh
Thermal correction to Enthalpy 0.010607 Eh
Thermal correction to Gibbs Free Energy -0.009062 Eh
Sum of electronic and zero-point Energies -75.074197 Eh
Sum of electronic and thermal Energies -75.071837 Eh
Sum of electronic and thermal Enthalpies -75.070893 Eh
Sum of electronic and thermal Free Energies -75.090562 Eh

IR spectrum

Selected frequency:

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