GENERAL INFO

Title: 000074883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 9 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: -1204.25974525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5246 2.3929 0.3750 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4971 -88.7451 -93.7713 -2.8190 1.6008 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -1204.25975080 Eh
Zero-point correction 0.115572 Eh
Thermal correction to Energy 0.132219 Eh
Thermal correction to Enthalpy 0.133163 Eh
Thermal correction to Gibbs Free Energy 0.070730 Eh
Sum of electronic and zero-point Energies -1204.144179 Eh
Sum of electronic and thermal Energies -1204.127532 Eh
Sum of electronic and thermal Enthalpies -1204.126588 Eh
Sum of electronic and thermal Free Energies -1204.189020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5179 -2.3987 0.3462 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4654 -88.7965 -93.7932 -2.8242 -1.6661 0.3022

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