GENERAL INFO

Title: 000136576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 F 3 O 2
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: -761.777553094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2438 -1.6002 -0.6855 4.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6206 -75.6598 -80.6634 0.1892 -2.0087 2.8430

JOB |

Energies

Energy Value Units
SCF Done: -761.777563099 Eh
Zero-point correction 0.202175 Eh
Thermal correction to Energy 0.217463 Eh
Thermal correction to Enthalpy 0.218407 Eh
Thermal correction to Gibbs Free Energy 0.157419 Eh
Sum of electronic and zero-point Energies -761.575388 Eh
Sum of electronic and thermal Energies -761.560100 Eh
Sum of electronic and thermal Enthalpies -761.559156 Eh
Sum of electronic and thermal Free Energies -761.620144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5162 0.6308 0.4981 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6291 -76.0529 -80.2453 -1.7430 1.3449 3.4065

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