GENERAL INFO

Title: 000101652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 17
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: -2000.85365033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5180 -0.0167 1.8218 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7334 -143.6905 -138.2340 -0.4857 -5.7832 -0.4217

JOB |

Energies

Energy Value Units
SCF Done: -2000.85366920 Eh
Zero-point correction 0.099958 Eh
Thermal correction to Energy 0.124725 Eh
Thermal correction to Enthalpy 0.125669 Eh
Thermal correction to Gibbs Free Energy 0.044421 Eh
Sum of electronic and zero-point Energies -2000.753711 Eh
Sum of electronic and thermal Energies -2000.728944 Eh
Sum of electronic and thermal Enthalpies -2000.728000 Eh
Sum of electronic and thermal Free Energies -2000.809249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5007 0.1263 -1.8223 1.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6222 -143.7395 -138.3148 0.9470 -5.8289 0.0488

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