GENERAL INFO

Title: 000136485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 6 O 1
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: -825.877146134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -2.0626 -0.0056 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9035 -61.1310 -60.2252 -0.0039 0.3067 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -825.877131584 Eh
Zero-point correction 0.039496 Eh
Thermal correction to Energy 0.049878 Eh
Thermal correction to Enthalpy 0.050823 Eh
Thermal correction to Gibbs Free Energy 0.001502 Eh
Sum of electronic and zero-point Energies -825.837636 Eh
Sum of electronic and thermal Energies -825.827253 Eh
Sum of electronic and thermal Enthalpies -825.826309 Eh
Sum of electronic and thermal Free Energies -825.875630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.0626 -0.0056 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9238 -60.8285 -60.2053 -0.0042 0.1387 0.0063

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