GENERAL INFO

Title: /regioselectivity/3 TScyc_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330555
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: -1114.39005716 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.39005716 Eh

Energy Value Units
HF -1114.3900572 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.39005716 Eh
Zero-point correction 0.377417 Eh
Thermal correction to Energy 0.397438 Eh
Thermal correction to Enthalpy 0.398382 Eh
Thermal correction to Gibbs Free Energy 0.328505 Eh
Sum of electronic and zero-point Energies -1114.012640 Eh
Sum of electronic and thermal Energies -1113.992619 Eh
Sum of electronic and thermal Enthalpies -1113.991675 Eh
Sum of electronic and thermal Free Energies -1114.061552 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2204 1.4027 0.5319 7.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4208 -169.4534 -173.1421 12.1627 5.7461 -0.3847

JOB |

Energies

Energy Value Units
SCF Done: -1114.39005716 Eh

Energy Value Units
HF -1114.3900572 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.39005716 Eh

Energy Value Units
HF -1114.3900572 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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