GENERAL INFO

Title: 000067684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -683.046760182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0286 -1.3493 -0.3713 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1624 -63.7499 -68.0842 6.2408 2.0540 -2.3403

JOB |

Energies

Energy Value Units
SCF Done: -683.046770216 Eh
Zero-point correction 0.133497 Eh
Thermal correction to Energy 0.143600 Eh
Thermal correction to Enthalpy 0.144544 Eh
Thermal correction to Gibbs Free Energy 0.097243 Eh
Sum of electronic and zero-point Energies -682.913274 Eh
Sum of electronic and thermal Energies -682.903170 Eh
Sum of electronic and thermal Enthalpies -682.902226 Eh
Sum of electronic and thermal Free Energies -682.949527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9777 1.2870 0.7796 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2307 -62.4606 -68.8456 -4.9580 -3.6369 -0.5783

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