GENERAL INFO

Title: 000097804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -687.830954757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1631 0.3431 -0.5481 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6849 -78.2388 -69.3228 0.4919 1.1926 1.9898

JOB |

Energies

Energy Value Units
SCF Done: -687.830934239 Eh
Zero-point correction 0.221368 Eh
Thermal correction to Energy 0.236044 Eh
Thermal correction to Enthalpy 0.236988 Eh
Thermal correction to Gibbs Free Energy 0.177509 Eh
Sum of electronic and zero-point Energies -687.609567 Eh
Sum of electronic and thermal Energies -687.594890 Eh
Sum of electronic and thermal Enthalpies -687.593946 Eh
Sum of electronic and thermal Free Energies -687.653425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1655 -0.2945 0.5621 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7866 -77.6954 -69.8356 -0.5112 -0.9633 2.9343

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