GENERAL INFO

Title: 000143447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 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: -316.012225473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 3.1942 -1.5436 3.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6167 -28.4903 -25.2647 0.0009 0.0002 -0.1584

JOB |

Energies

Energy Value Units
SCF Done: -316.012230703 Eh
Zero-point correction 0.064223 Eh
Thermal correction to Energy 0.068968 Eh
Thermal correction to Enthalpy 0.069913 Eh
Thermal correction to Gibbs Free Energy 0.036380 Eh
Sum of electronic and zero-point Energies -315.948008 Eh
Sum of electronic and thermal Energies -315.943262 Eh
Sum of electronic and thermal Enthalpies -315.942318 Eh
Sum of electronic and thermal Free Energies -315.975850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2624 1.3938 3.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6168 -28.3764 -25.2465 0.0000 0.0000 0.3734

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