GENERAL INFO

Title: 000107340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 6 O 4
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: -1325.94602194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.1259 0.0028 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1390 -130.0399 -123.7534 0.1239 -7.1510 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -1325.94601433 Eh
Zero-point correction 0.245747 Eh
Thermal correction to Energy 0.268637 Eh
Thermal correction to Enthalpy 0.269581 Eh
Thermal correction to Gibbs Free Energy 0.188779 Eh
Sum of electronic and zero-point Energies -1325.700267 Eh
Sum of electronic and thermal Energies -1325.677377 Eh
Sum of electronic and thermal Enthalpies -1325.676433 Eh
Sum of electronic and thermal Free Energies -1325.757235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.1260 0.0011 0.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3203 -130.0139 -123.5726 0.0321 -7.0686 0.0269

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