GENERAL INFO

Title: 000281299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F6O3
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: -1399.56739402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5390 -1.8394 0.8666 4.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0662 -144.5504 -137.2764 -18.6226 -3.3841 1.0603

JOB |

Energies

Energy Value Units
SCF Done: -1399.56736777 Eh
Zero-point correction 0.199895 Eh
Thermal correction to Energy 0.221321 Eh
Thermal correction to Enthalpy 0.222265 Eh
Thermal correction to Gibbs Free Energy 0.145158 Eh
Sum of electronic and zero-point Energies -1399.367473 Eh
Sum of electronic and thermal Energies -1399.346047 Eh
Sum of electronic and thermal Enthalpies -1399.345103 Eh
Sum of electronic and thermal Free Energies -1399.422210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5571 -1.7596 -0.9346 4.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0832 -144.0949 -137.2109 19.7043 -0.9324 -1.7106

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