GENERAL INFO

Title: 000094650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 F 15 O 5
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: -2254.36726960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 2.5347 -2.2276 3.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9619 -163.3909 -170.5410 6.1837 -11.4510 -10.2308

JOB |

Energies

Energy Value Units
SCF Done: -2254.36725643 Eh
Zero-point correction 0.144234 Eh
Thermal correction to Energy 0.175390 Eh
Thermal correction to Enthalpy 0.176334 Eh
Thermal correction to Gibbs Free Energy 0.076009 Eh
Sum of electronic and zero-point Energies -2254.223022 Eh
Sum of electronic and thermal Energies -2254.191866 Eh
Sum of electronic and thermal Enthalpies -2254.190922 Eh
Sum of electronic and thermal Free Energies -2254.291247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1827 3.0484 1.4449 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9025 -158.3740 -175.4411 -9.0135 -9.2195 6.8482

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