GENERAL INFO

Title: /regioselectivity/3 wit
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330550
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: -1114.43662519 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.43662519 Eh

Energy Value Units
HF -1114.4366252 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.43662519 Eh
Zero-point correction 0.379076 Eh
Thermal correction to Energy 0.399557 Eh
Thermal correction to Enthalpy 0.400501 Eh
Thermal correction to Gibbs Free Energy 0.329932 Eh
Sum of electronic and zero-point Energies -1114.057549 Eh
Sum of electronic and thermal Energies -1114.037069 Eh
Sum of electronic and thermal Enthalpies -1114.036125 Eh
Sum of electronic and thermal Free Energies -1114.106693 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0012 3.6845 8.1077 9.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2338 -171.6064 -184.0379 11.6367 10.9541 -7.4171

JOB |

Energies

Energy Value Units
SCF Done: -1114.43662519 Eh

Energy Value Units
HF -1114.4366252 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.43662519 Eh

Energy Value Units
HF -1114.4366252 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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