GENERAL INFO

Title: 000059159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 12 O 4
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: -1921.07227838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2845 0.1755 -0.4078 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8881 -157.2092 -152.3089 -9.5848 11.3559 -8.0801

JOB |

Energies

Energy Value Units
SCF Done: -1921.07228082 Eh
Zero-point correction 0.195142 Eh
Thermal correction to Energy 0.222968 Eh
Thermal correction to Enthalpy 0.223912 Eh
Thermal correction to Gibbs Free Energy 0.132680 Eh
Sum of electronic and zero-point Energies -1920.877139 Eh
Sum of electronic and thermal Energies -1920.849313 Eh
Sum of electronic and thermal Enthalpies -1920.848369 Eh
Sum of electronic and thermal Free Energies -1920.939601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2366 0.3993 -0.5939 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4607 -156.0207 -151.0890 -7.9588 9.5275 -9.2979

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