GENERAL INFO

Title: /regioselectivity/5 TScyc_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330544
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C27H19O
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: -1114.39980844 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.39980844 Eh

Energy Value Units
HF -1114.3998084 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.39980844 Eh
Zero-point correction 0.377527 Eh
Thermal correction to Energy 0.397869 Eh
Thermal correction to Enthalpy 0.398813 Eh
Thermal correction to Gibbs Free Energy 0.327246 Eh
Sum of electronic and zero-point Energies -1114.022282 Eh
Sum of electronic and thermal Energies -1114.001939 Eh
Sum of electronic and thermal Enthalpies -1114.000995 Eh
Sum of electronic and thermal Free Energies -1114.072563 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9403 5.2361 -2.4123 16.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5272 -174.5232 -161.5250 -34.4891 9.6613 5.8117

JOB |

Energies

Energy Value Units
SCF Done: -1114.39980844 Eh

Energy Value Units
HF -1114.3998084 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.39980844 Eh

Energy Value Units
HF -1114.3998084 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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