GENERAL INFO

Title: /mechanism 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330474
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C19H15O
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: -807.521330239 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.521330239 Eh

Energy Value Units
HF -807.5213302 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.521330239 Eh
Zero-point correction 0.284496 Eh
Thermal correction to Energy 0.299993 Eh
Thermal correction to Enthalpy 0.300938 Eh
Thermal correction to Gibbs Free Energy 0.240000 Eh
Sum of electronic and zero-point Energies -807.236834 Eh
Sum of electronic and thermal Energies -807.221337 Eh
Sum of electronic and thermal Enthalpies -807.220393 Eh
Sum of electronic and thermal Free Energies -807.281330 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8260 3.2840 4.2790 10.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5751 -127.8504 -129.1610 8.6814 6.7132 -3.3821

JOB |

Energies

Energy Value Units
SCF Done: -807.521330239 Eh

Energy Value Units
HF -807.5213302 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.521330239 Eh

Energy Value Units
HF -807.5213302 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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