GENERAL INFO

Title: 000131153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 1 O 3
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: -519.650025611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3557 -2.1680 2.2297 3.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5483 -56.1389 -51.7025 -9.6791 2.7500 -1.2919

JOB |

Energies

Energy Value Units
SCF Done: -519.650021300 Eh
Zero-point correction 0.116863 Eh
Thermal correction to Energy 0.126709 Eh
Thermal correction to Enthalpy 0.127654 Eh
Thermal correction to Gibbs Free Energy 0.079599 Eh
Sum of electronic and zero-point Energies -519.533158 Eh
Sum of electronic and thermal Energies -519.523312 Eh
Sum of electronic and thermal Enthalpies -519.522368 Eh
Sum of electronic and thermal Free Energies -519.570422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3002 2.0735 2.3729 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7380 -57.2024 -50.7120 -9.4361 -3.0941 1.1346

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