GENERAL INFO

Title: 000095911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 F 3 O 1
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: -686.623005110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3708 -1.4315 0.2446 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4118 -77.2067 -70.8761 -1.2985 0.4199 1.0589

JOB |

Energies

Energy Value Units
SCF Done: -686.623036120 Eh
Zero-point correction 0.197928 Eh
Thermal correction to Energy 0.212200 Eh
Thermal correction to Enthalpy 0.213144 Eh
Thermal correction to Gibbs Free Energy 0.154174 Eh
Sum of electronic and zero-point Energies -686.425109 Eh
Sum of electronic and thermal Energies -686.410836 Eh
Sum of electronic and thermal Enthalpies -686.409892 Eh
Sum of electronic and thermal Free Energies -686.468862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3535 -1.4914 -0.0094 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6900 -77.5238 -70.7017 -1.5906 -0.0111 0.0292

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