GENERAL INFO

Title: /mechanism 1a-LiTHF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C23H23LiO2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1047.17573799 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1047.17573799 Eh

Energy Value Units
HF -1047.175738 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1047.17573799 Eh
Zero-point correction 0.406504 Eh
Thermal correction to Energy 0.429347 Eh
Thermal correction to Enthalpy 0.430291 Eh
Thermal correction to Gibbs Free Energy 0.352442 Eh
Sum of electronic and zero-point Energies -1046.769234 Eh
Sum of electronic and thermal Energies -1046.746391 Eh
Sum of electronic and thermal Enthalpies -1046.745447 Eh
Sum of electronic and thermal Free Energies -1046.823296 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3194 -6.0914 -4.7883 7.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4163 -131.4678 -147.7272 11.9402 -1.2971 -4.8096

JOB |

Energies

Energy Value Units
SCF Done: -1047.17573799 Eh

Energy Value Units
HF -1047.175738 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1047.17573799 Eh

Energy Value Units
HF -1047.175738 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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