GENERAL INFO

Title: /Scaling_factors OH_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308405
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: HO
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 2

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.7362669130 Eh

Spin

S^2

S**2 before annihilation = 0.7527

JOB |

Energies

Energy Value Units
SCF Done: -75.7362669130 Eh
Zero-point correction 0.008649 Eh
Thermal correction to Energy 0.011009 Eh
Thermal correction to Enthalpy 0.011953 Eh
Thermal correction to Gibbs Free Energy -0.008268 Eh
Sum of electronic and zero-point Energies -75.727618 Eh
Sum of electronic and thermal Energies -75.725258 Eh
Sum of electronic and thermal Enthalpies -75.724314 Eh
Sum of electronic and thermal Free Energies -75.744534 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

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