GENERAL INFO

Title: /Scaling_factors OH_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308465
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: HO
Calculation type: Geometry optimization Minimum
Method(s): UPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.6780854892 Eh

Spin

S^2

S**2 before annihilation = 0.7521

JOB |

Energies

Energy Value Units
SCF Done: -75.6780854892 Eh
Zero-point correction 0.008232 Eh
Thermal correction to Energy 0.010593 Eh
Thermal correction to Enthalpy 0.011537 Eh
Thermal correction to Gibbs Free Energy -0.008710 Eh
Sum of electronic and zero-point Energies -75.669853 Eh
Sum of electronic and thermal Energies -75.667493 Eh
Sum of electronic and thermal Enthalpies -75.666549 Eh
Sum of electronic and thermal Free Energies -75.686796 Eh

Spin

S^2

S**2 before annihilation = 0.7521

IR spectrum

Selected frequency:

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