GENERAL INFO

Title: 000010418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 1 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: -291.991386422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3594 -3.6808 0.1369 3.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7955 -30.8711 -26.3965 -1.1741 -0.8370 -0.5781

JOB |

Energies

Energy Value Units
SCF Done: -291.991379527 Eh
Zero-point correction 0.076045 Eh
Thermal correction to Energy 0.081201 Eh
Thermal correction to Enthalpy 0.082145 Eh
Thermal correction to Gibbs Free Energy 0.047671 Eh
Sum of electronic and zero-point Energies -291.915335 Eh
Sum of electronic and thermal Energies -291.910178 Eh
Sum of electronic and thermal Enthalpies -291.909234 Eh
Sum of electronic and thermal Free Energies -291.943709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5561 3.5513 0.6183 3.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3834 -30.2898 -27.0496 1.1460 1.4810 -1.5602

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