GENERAL INFO

Title: 000091384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 13
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: -1603.01773122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3041 2.2303 0.8118 3.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6392 -118.2933 -121.6091 9.2401 4.0136 -1.3836

JOB |

Energies

Energy Value Units
SCF Done: -1603.01773718 Eh
Zero-point correction 0.109568 Eh
Thermal correction to Energy 0.130583 Eh
Thermal correction to Enthalpy 0.131528 Eh
Thermal correction to Gibbs Free Energy 0.059612 Eh
Sum of electronic and zero-point Energies -1602.908169 Eh
Sum of electronic and thermal Energies -1602.887154 Eh
Sum of electronic and thermal Enthalpies -1602.886210 Eh
Sum of electronic and thermal Free Energies -1602.958125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2790 2.2252 0.8918 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5751 -117.7419 -121.9308 9.3125 4.3227 -1.2874

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