GENERAL INFO

Title: /regioselectivity/5 cInt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330549
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: -1114.44024840 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.44024840 Eh

Energy Value Units
HF -1114.4402484 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.44024840 Eh
Zero-point correction 0.380999 Eh
Thermal correction to Energy 0.400849 Eh
Thermal correction to Enthalpy 0.401793 Eh
Thermal correction to Gibbs Free Energy 0.332363 Eh
Sum of electronic and zero-point Energies -1114.059250 Eh
Sum of electronic and thermal Energies -1114.039399 Eh
Sum of electronic and thermal Enthalpies -1114.038455 Eh
Sum of electronic and thermal Free Energies -1114.107886 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9642 -1.4389 0.2644 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8402 -185.4066 -174.2965 -3.5867 0.5331 3.8402

JOB |

Energies

Energy Value Units
SCF Done: -1114.44024840 Eh

Energy Value Units
HF -1114.4402484 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1114.44024840 Eh

Energy Value Units
HF -1114.4402484 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Report data Creative Commons License
This HTML file Creative Commons License