GENERAL INFO

Title: 000164733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 8 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: -1025.39202430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4205 0.0000 0.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1301 -73.4314 -73.6346 0.0001 -0.2583 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1025.39202269 Eh
Zero-point correction 0.046473 Eh
Thermal correction to Energy 0.057877 Eh
Thermal correction to Enthalpy 0.058821 Eh
Thermal correction to Gibbs Free Energy 0.008417 Eh
Sum of electronic and zero-point Energies -1025.345550 Eh
Sum of electronic and thermal Energies -1025.334146 Eh
Sum of electronic and thermal Enthalpies -1025.333202 Eh
Sum of electronic and thermal Free Energies -1025.383606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4205 0.0000 0.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1284 -73.4411 -73.6363 0.0000 -0.2566 0.0000

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