GENERAL INFO

Title: /regioselectivity/3 cInt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330563
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: -1114.42568219 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.42568219 Eh

Energy Value Units
HF -1114.4256822 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.42568219 Eh
Zero-point correction 0.380483 Eh
Thermal correction to Energy 0.400304 Eh
Thermal correction to Enthalpy 0.401248 Eh
Thermal correction to Gibbs Free Energy 0.331766 Eh
Sum of electronic and zero-point Energies -1114.045199 Eh
Sum of electronic and thermal Energies -1114.025379 Eh
Sum of electronic and thermal Enthalpies -1114.024434 Eh
Sum of electronic and thermal Free Energies -1114.093916 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0064 -3.6408 -0.3325 5.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2933 -185.7320 -173.7244 -6.8117 1.6050 0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1114.42568219 Eh

Energy Value Units
HF -1114.4256822 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.42568219 Eh

Energy Value Units
HF -1114.4256822 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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