GENERAL INFO

Title: 000145427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 8
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: -988.258198621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3792 1.1919 0.3815 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8256 -73.3286 -72.8143 1.4135 -0.2311 -0.1298

JOB |

Energies

Energy Value Units
SCF Done: -988.258203964 Eh
Zero-point correction 0.047853 Eh
Thermal correction to Energy 0.059659 Eh
Thermal correction to Enthalpy 0.060603 Eh
Thermal correction to Gibbs Free Energy 0.009304 Eh
Sum of electronic and zero-point Energies -988.210351 Eh
Sum of electronic and thermal Energies -988.198545 Eh
Sum of electronic and thermal Enthalpies -988.197601 Eh
Sum of electronic and thermal Free Energies -988.248900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2857 1.2987 -0.3581 1.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9309 -73.0757 -72.8157 -1.5768 -0.2494 0.1216

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