GENERAL INFO

Title: /mechanism 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330479
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C19H14O
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.955964603 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -806.955964603 Eh

Energy Value Units
HF -806.9559646 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -806.955964603 Eh
Zero-point correction 0.269773 Eh
Thermal correction to Energy 0.285102 Eh
Thermal correction to Enthalpy 0.286046 Eh
Thermal correction to Gibbs Free Energy 0.226536 Eh
Sum of electronic and zero-point Energies -806.686192 Eh
Sum of electronic and thermal Energies -806.670862 Eh
Sum of electronic and thermal Enthalpies -806.669918 Eh
Sum of electronic and thermal Free Energies -806.729429 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3049 1.6602 -4.6058 5.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5533 -142.1527 -145.4315 -1.4525 9.9370 3.5927

JOB |

Energies

Energy Value Units
SCF Done: -806.955964603 Eh

Energy Value Units
HF -806.9559646 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -806.955964603 Eh

Energy Value Units
HF -806.9559646 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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