GENERAL INFO

Title: /regioselectivity/7 cInt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330540
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: -960.957737554 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.957737554 Eh

Energy Value Units
HF -960.9577376 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.957737554 Eh
Zero-point correction 0.332766 Eh
Thermal correction to Energy 0.349981 Eh
Thermal correction to Enthalpy 0.350925 Eh
Thermal correction to Gibbs Free Energy 0.287406 Eh
Sum of electronic and zero-point Energies -960.624972 Eh
Sum of electronic and thermal Energies -960.607757 Eh
Sum of electronic and thermal Enthalpies -960.606813 Eh
Sum of electronic and thermal Free Energies -960.670332 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9071 5.3533 -0.2757 6.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6980 -161.7171 -147.4369 -8.1983 1.4719 5.2914

JOB |

Energies

Energy Value Units
SCF Done: -960.957737554 Eh

Energy Value Units
HF -960.9577376 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.957737554 Eh

Energy Value Units
HF -960.9577376 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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