GENERAL INFO

Title: 000009789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 3 N 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: -507.322607518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5148 -3.8392 0.0269 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6514 -39.3392 -45.7754 3.8001 -0.0046 -0.0390

JOB |

Energies

Energy Value Units
SCF Done: -507.322607582 Eh
Zero-point correction 0.053048 Eh
Thermal correction to Energy 0.059800 Eh
Thermal correction to Enthalpy 0.060744 Eh
Thermal correction to Gibbs Free Energy 0.021885 Eh
Sum of electronic and zero-point Energies -507.269560 Eh
Sum of electronic and thermal Energies -507.262808 Eh
Sum of electronic and thermal Enthalpies -507.261864 Eh
Sum of electronic and thermal Free Energies -507.300723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5121 3.8397 -0.0044 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7907 -39.3033 -45.7756 -4.3487 -0.0001 0.0057

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