GENERAL INFO

Title: 000141268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 F 17 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: -2378.74408614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3855 2.8427 2.1254 4.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5740 -170.7453 -172.1407 -14.1739 -10.5393 8.6178

JOB |

Energies

Energy Value Units
SCF Done: -2378.74406545 Eh
Zero-point correction 0.146544 Eh
Thermal correction to Energy 0.178652 Eh
Thermal correction to Enthalpy 0.179596 Eh
Thermal correction to Gibbs Free Energy 0.076870 Eh
Sum of electronic and zero-point Energies -2378.597522 Eh
Sum of electronic and thermal Energies -2378.565414 Eh
Sum of electronic and thermal Enthalpies -2378.564470 Eh
Sum of electronic and thermal Free Energies -2378.667195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2886 3.6041 -0.4963 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6006 -162.7098 -179.1039 17.5438 -2.2678 -4.0751

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