GENERAL INFO

Title: /SET 2-tropone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C13H10O
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.838931796 Eh

Spin

S^2

S**2 before annihilation = 0.7648

JOB |

Energies

Energy Value Units
SCF Done: -575.838931796 Eh

Energy Value Units
HF -575.8389318 Eh

Spin

S^2

S**2 before annihilation = 0.7648

JOB |

Energies

Energy Value Units
SCF Done: -575.838931796 Eh
Zero-point correction 0.187017 Eh
Thermal correction to Energy 0.197989 Eh
Thermal correction to Enthalpy 0.198933 Eh
Thermal correction to Gibbs Free Energy 0.148980 Eh
Sum of electronic and zero-point Energies -575.651915 Eh
Sum of electronic and thermal Energies -575.640943 Eh
Sum of electronic and thermal Enthalpies -575.639998 Eh
Sum of electronic and thermal Free Energies -575.689951 Eh

Spin

S^2

S**2 before annihilation = 0.7648

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4367 -3.8109 0.6362 5.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3273 -93.7284 -89.3965 -0.2148 -0.1779 3.9931

JOB |

Energies

Energy Value Units
SCF Done: -575.838931796 Eh

Energy Value Units
HF -575.8389318 Eh

Spin

S^2

S**2 before annihilation = 0.7648

JOB |

Energies

Energy Value Units
SCF Done: -575.838931796 Eh

Energy Value Units
HF -575.8389318 Eh

Spin

S^2

S**2 before annihilation = 0.7648

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