GENERAL INFO

Title: /regioselectivity/5 TScycb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330543
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C27H19O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1114.38800236 Eh
Zero-point correction 0.377044 Eh
Thermal correction to Energy 0.396922 Eh
Thermal correction to Enthalpy 0.397866 Eh
Thermal correction to Gibbs Free Energy 0.329043 Eh
Sum of electronic and zero-point Energies -1114.010958 Eh
Sum of electronic and thermal Energies -1113.991080 Eh
Sum of electronic and thermal Enthalpies -1113.990136 Eh
Sum of electronic and thermal Free Energies -1114.058960 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1114.38800236 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.38800236 Eh
Zero-point correction 0.377044 Eh
Thermal correction to Energy 0.396922 Eh
Thermal correction to Enthalpy 0.397866 Eh
Thermal correction to Gibbs Free Energy 0.329043 Eh
Sum of electronic and zero-point Energies -1114.010958 Eh
Sum of electronic and thermal Energies -1113.991080 Eh
Sum of electronic and thermal Enthalpies -1113.990136 Eh
Sum of electronic and thermal Free Energies -1114.058960 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8190 -3.4328 -0.5213 3.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7494 -183.5151 -180.7977 1.0215 2.2277 8.5423

JOB |

Energies

Energy Value Units
SCF Done: -1114.38800236 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.38800236 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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