GENERAL INFO

Title: /regioselectivity/3 TSwit
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330551
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: -1114.38058335 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.38058335 Eh

Energy Value Units
HF -1114.3805834 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.38058335 Eh
Zero-point correction 0.376248 Eh
Thermal correction to Energy 0.396675 Eh
Thermal correction to Enthalpy 0.397619 Eh
Thermal correction to Gibbs Free Energy 0.326366 Eh
Sum of electronic and zero-point Energies -1114.004335 Eh
Sum of electronic and thermal Energies -1113.983909 Eh
Sum of electronic and thermal Enthalpies -1113.982965 Eh
Sum of electronic and thermal Free Energies -1114.054217 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 4.2248 1.6777 4.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6148 -175.4038 -168.2400 15.2906 7.4479 -1.9032

JOB |

Energies

Energy Value Units
SCF Done: -1114.38058335 Eh

Energy Value Units
HF -1114.3805834 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.38058335 Eh

Energy Value Units
HF -1114.3805834 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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