GENERAL INFO

Title: 000070899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 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: -216.886633070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2389 -1.6606 0.0003 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2776 -24.7068 -25.2686 -0.9216 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -216.886630309 Eh
Zero-point correction 0.070769 Eh
Thermal correction to Energy 0.075437 Eh
Thermal correction to Enthalpy 0.076382 Eh
Thermal correction to Gibbs Free Energy 0.043919 Eh
Sum of electronic and zero-point Energies -216.815861 Eh
Sum of electronic and thermal Energies -216.811193 Eh
Sum of electronic and thermal Enthalpies -216.810249 Eh
Sum of electronic and thermal Free Energies -216.842712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9238 -1.8546 -0.0003 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1648 -24.9715 -25.2684 0.3770 0.0000 0.0001

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