GENERAL INFO

Title: 000278872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19F7O7
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: -1958.75026951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3901 -0.5014 0.2042 0.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3757 -174.6171 -187.2321 -1.9290 15.2979 3.7305

JOB |

Energies

Energy Value Units
SCF Done: -1958.75025854 Eh
Zero-point correction 0.363816 Eh
Thermal correction to Energy 0.397177 Eh
Thermal correction to Enthalpy 0.398121 Eh
Thermal correction to Gibbs Free Energy 0.296678 Eh
Sum of electronic and zero-point Energies -1958.386443 Eh
Sum of electronic and thermal Energies -1958.353081 Eh
Sum of electronic and thermal Enthalpies -1958.352137 Eh
Sum of electronic and thermal Free Energies -1958.453581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 0.6491 -0.0819 0.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1401 -184.4622 -181.7286 12.7990 -9.2365 9.5819

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