GENERAL INFO

Title: 000009554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 15 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: -1951.63202848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1434 1.6088 1.2771 2.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1136 -141.2519 -145.6165 8.4087 5.0442 3.9263

JOB |

Energies

Energy Value Units
SCF Done: -1951.63194438 Eh
Zero-point correction 0.100909 Eh
Thermal correction to Energy 0.125672 Eh
Thermal correction to Enthalpy 0.126616 Eh
Thermal correction to Gibbs Free Energy 0.045567 Eh
Sum of electronic and zero-point Energies -1951.531035 Eh
Sum of electronic and thermal Energies -1951.506273 Eh
Sum of electronic and thermal Enthalpies -1951.505328 Eh
Sum of electronic and thermal Free Energies -1951.586378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1387 -0.2891 -2.0391 2.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0491 -147.9379 -138.8389 0.0279 9.9343 -0.0185

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