GENERAL INFO

Title: /regioselectivity/7 TSwit
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330532
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: -960.899061296 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.899061296 Eh

Energy Value Units
HF -960.8990613 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.899061296 Eh
Zero-point correction 0.328439 Eh
Thermal correction to Energy 0.346238 Eh
Thermal correction to Enthalpy 0.347182 Eh
Thermal correction to Gibbs Free Energy 0.281893 Eh
Sum of electronic and zero-point Energies -960.570622 Eh
Sum of electronic and thermal Energies -960.552824 Eh
Sum of electronic and thermal Enthalpies -960.551879 Eh
Sum of electronic and thermal Free Energies -960.617168 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2930 -0.6571 1.5834 6.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9406 -168.8662 -143.5089 0.4927 0.5224 4.0816

JOB |

Energies

Energy Value Units
SCF Done: -960.899061296 Eh

Energy Value Units
HF -960.8990613 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.899061296 Eh

Energy Value Units
HF -960.8990613 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Report data Creative Commons License
This HTML file Creative Commons License