GENERAL INFO

Title: 000155748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 10
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: -1187.79640639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 0.2446 0.0434 0.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5490 -84.1221 -82.6596 -1.2591 0.8144 -1.3756

JOB |

Energies

Energy Value Units
SCF Done: -1187.79642655 Eh
Zero-point correction 0.052710 Eh
Thermal correction to Energy 0.067286 Eh
Thermal correction to Enthalpy 0.068230 Eh
Thermal correction to Gibbs Free Energy 0.008354 Eh
Sum of electronic and zero-point Energies -1187.743716 Eh
Sum of electronic and thermal Energies -1187.729141 Eh
Sum of electronic and thermal Enthalpies -1187.728197 Eh
Sum of electronic and thermal Free Energies -1187.788073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 -0.2022 -0.1387 0.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6396 -84.7609 -81.9296 -0.3119 -1.3440 -0.6952

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