GENERAL INFO

Title: /SET 1-tropone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328936
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.736614912 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.736614912 Eh

Energy Value Units
HF -575.7366149 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.736614912 Eh
Zero-point correction 0.190457 Eh
Thermal correction to Energy 0.201347 Eh
Thermal correction to Enthalpy 0.202292 Eh
Thermal correction to Gibbs Free Energy 0.152533 Eh
Sum of electronic and zero-point Energies -575.546158 Eh
Sum of electronic and thermal Energies -575.535268 Eh
Sum of electronic and thermal Enthalpies -575.534323 Eh
Sum of electronic and thermal Free Energies -575.584082 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0371 -4.5169 1.1841 5.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5165 -80.5880 -83.0666 -1.6705 0.3768 4.4159

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