GENERAL INFO

Title: /regioselectivity/1 TScyc_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330571
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: -960.907894078 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.907894078 Eh

Energy Value Units
HF -960.9078941 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.907894078 Eh
Zero-point correction 0.329434 Eh
Thermal correction to Energy 0.347246 Eh
Thermal correction to Enthalpy 0.348191 Eh
Thermal correction to Gibbs Free Energy 0.282280 Eh
Sum of electronic and zero-point Energies -960.578460 Eh
Sum of electronic and thermal Energies -960.560648 Eh
Sum of electronic and thermal Enthalpies -960.559704 Eh
Sum of electronic and thermal Free Energies -960.625614 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4169 -4.0319 3.5228 10.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1941 -153.5738 -144.4340 -19.0121 9.1904 -1.3348

JOB |

Energies

Energy Value Units
SCF Done: -960.907894078 Eh

Energy Value Units
HF -960.9078941 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.907894078 Eh

Energy Value Units
HF -960.9078941 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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