GENERAL INFO

Title: 000078990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 5
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: -652.775122769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8255 1.6485 -0.6600 3.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1289 -53.1028 -49.7211 3.6526 -0.5182 -1.0367

JOB |

Energies

Energy Value Units
SCF Done: -652.775117796 Eh
Zero-point correction 0.065897 Eh
Thermal correction to Energy 0.074872 Eh
Thermal correction to Enthalpy 0.075816 Eh
Thermal correction to Gibbs Free Energy 0.031337 Eh
Sum of electronic and zero-point Energies -652.709220 Eh
Sum of electronic and thermal Energies -652.700246 Eh
Sum of electronic and thermal Enthalpies -652.699302 Eh
Sum of electronic and thermal Free Energies -652.743781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8280 -1.6050 0.7501 3.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8550 -53.2138 -49.6050 -3.6578 0.7884 -0.9365

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