GENERAL INFO

Title: 000293559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12F6O4
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: -1400.99910083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9401 -1.0670 -4.1937 10.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4627 -129.2707 -134.5693 3.2368 0.1396 5.1072

JOB |

Energies

Energy Value Units
SCF Done: -1400.99903700 Eh
Zero-point correction 0.236094 Eh
Thermal correction to Energy 0.258974 Eh
Thermal correction to Enthalpy 0.259919 Eh
Thermal correction to Gibbs Free Energy 0.180894 Eh
Sum of electronic and zero-point Energies -1400.762943 Eh
Sum of electronic and thermal Energies -1400.740063 Eh
Sum of electronic and thermal Enthalpies -1400.739118 Eh
Sum of electronic and thermal Free Energies -1400.818143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2677 5.2917 -1.9074 10.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4771 -124.7328 -136.2334 5.0583 1.8471 0.1376

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