GENERAL INFO

Title: 000294327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14F6O3
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: -1365.13639124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7804 -0.4668 2.2626 5.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9391 -126.7840 -130.0550 -5.8058 6.3526 11.3272

JOB |

Energies

Energy Value Units
SCF Done: -1365.13639922 Eh
Zero-point correction 0.260537 Eh
Thermal correction to Energy 0.283580 Eh
Thermal correction to Enthalpy 0.284524 Eh
Thermal correction to Gibbs Free Energy 0.206752 Eh
Sum of electronic and zero-point Energies -1364.875862 Eh
Sum of electronic and thermal Energies -1364.852819 Eh
Sum of electronic and thermal Enthalpies -1364.851875 Eh
Sum of electronic and thermal Free Energies -1364.929648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7816 -0.1088 -2.3055 5.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0966 -125.5263 -131.8559 6.1105 6.5075 -11.1357

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