GENERAL INFO

Title: 000140713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 5 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: -841.083485851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5088 2.9959 1.5379 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2762 -66.7110 -68.4133 -10.1141 -3.8182 1.2449

JOB |

Energies

Energy Value Units
SCF Done: -841.083474192 Eh
Zero-point correction 0.079150 Eh
Thermal correction to Energy 0.091750 Eh
Thermal correction to Enthalpy 0.092695 Eh
Thermal correction to Gibbs Free Energy 0.038230 Eh
Sum of electronic and zero-point Energies -841.004325 Eh
Sum of electronic and thermal Energies -840.991724 Eh
Sum of electronic and thermal Enthalpies -840.990780 Eh
Sum of electronic and thermal Free Energies -841.045245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5436 -3.0390 -1.4141 3.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2222 -67.2815 -68.0019 -9.1088 -5.8537 1.3036

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