GENERAL INFO

Title: 000061109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -950.243516681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 1.4243 0.0088 1.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1182 -65.1817 -64.4729 -0.0145 -0.0275 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -950.243516593 Eh
Zero-point correction 0.042064 Eh
Thermal correction to Energy 0.052459 Eh
Thermal correction to Enthalpy 0.053403 Eh
Thermal correction to Gibbs Free Energy 0.004579 Eh
Sum of electronic and zero-point Energies -950.201453 Eh
Sum of electronic and thermal Energies -950.191058 Eh
Sum of electronic and thermal Enthalpies -950.190114 Eh
Sum of electronic and thermal Free Energies -950.238937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 1.4243 -0.0059 1.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1183 -65.1474 -64.4728 0.0029 -0.0104 0.0021

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