GENERAL INFO

Title: /regioselectivity/5 cInt_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330548
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: -1114.40549382 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.40549382 Eh

Energy Value Units
HF -1114.4054938 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.40549382 Eh
Zero-point correction 0.379137 Eh
Thermal correction to Energy 0.399049 Eh
Thermal correction to Enthalpy 0.399993 Eh
Thermal correction to Gibbs Free Energy 0.331445 Eh
Sum of electronic and zero-point Energies -1114.026357 Eh
Sum of electronic and thermal Energies -1114.006445 Eh
Sum of electronic and thermal Enthalpies -1114.005500 Eh
Sum of electronic and thermal Free Energies -1114.074049 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8294 -1.2042 -3.0161 4.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1251 -178.6555 -181.4794 -8.2973 -5.3582 -1.8040

JOB |

Energies

Energy Value Units
SCF Done: -1114.40549382 Eh

Energy Value Units
HF -1114.4054938 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.40549382 Eh

Energy Value Units
HF -1114.4054938 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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