GENERAL INFO

Title: /regioselectivity/7 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C23H17O
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.927583049 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.927583049 Eh

Energy Value Units
HF -960.927583 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.927583049 Eh
Zero-point correction 0.329724 Eh
Thermal correction to Energy 0.348190 Eh
Thermal correction to Enthalpy 0.349134 Eh
Thermal correction to Gibbs Free Energy 0.281328 Eh
Sum of electronic and zero-point Energies -960.597859 Eh
Sum of electronic and thermal Energies -960.579393 Eh
Sum of electronic and thermal Enthalpies -960.578449 Eh
Sum of electronic and thermal Free Energies -960.646255 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9130 3.4044 1.3603 14.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6135 -146.2962 -149.6116 -17.4509 -1.0721 -1.9323

JOB |

Energies

Energy Value Units
SCF Done: -960.927583049 Eh

Energy Value Units
HF -960.927583 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.927583049 Eh

Energy Value Units
HF -960.927583 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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