GENERAL INFO

Title: 000067912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -787.832743488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 -0.0049 0.1773 0.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6817 -55.3571 -56.1146 -0.8231 1.4083 -1.2559

JOB |

Energies

Energy Value Units
SCF Done: -787.832746274 Eh
Zero-point correction 0.034111 Eh
Thermal correction to Energy 0.043642 Eh
Thermal correction to Enthalpy 0.044586 Eh
Thermal correction to Gibbs Free Energy -0.002235 Eh
Sum of electronic and zero-point Energies -787.798636 Eh
Sum of electronic and thermal Energies -787.789105 Eh
Sum of electronic and thermal Enthalpies -787.788161 Eh
Sum of electronic and thermal Free Energies -787.834982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2066 -0.0441 0.1546 0.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8410 -56.4008 -54.9360 -0.1914 -1.6356 1.0094

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