GENERAL INFO

Title: 000297544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11HF7O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1267.76048722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 -0.5817 -0.0302 1.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1569 -129.9855 -103.8635 -2.6779 0.0035 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -1267.76048344 Eh
Zero-point correction 0.099525 Eh
Thermal correction to Energy 0.115437 Eh
Thermal correction to Enthalpy 0.116381 Eh
Thermal correction to Gibbs Free Energy 0.056178 Eh
Sum of electronic and zero-point Energies -1267.660959 Eh
Sum of electronic and thermal Energies -1267.645047 Eh
Sum of electronic and thermal Enthalpies -1267.644103 Eh
Sum of electronic and thermal Free Energies -1267.704305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 0.5756 0.0034 1.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1125 -130.0209 -103.8637 2.5559 0.0160 -0.0122

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