GENERAL INFO

Title: 000086442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 5 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: -688.658852952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1571 -2.2684 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7638 -53.3735 -46.5080 0.0000 0.0009 0.4066

JOB |

Energies

Energy Value Units
SCF Done: -688.658852981 Eh
Zero-point correction 0.043870 Eh
Thermal correction to Energy 0.051649 Eh
Thermal correction to Enthalpy 0.052593 Eh
Thermal correction to Gibbs Free Energy 0.010816 Eh
Sum of electronic and zero-point Energies -688.614983 Eh
Sum of electronic and thermal Energies -688.607204 Eh
Sum of electronic and thermal Enthalpies -688.606260 Eh
Sum of electronic and thermal Free Energies -688.648037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1613 -2.2681 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7638 -53.3789 -46.5170 0.0000 0.0000 -0.3707

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