GENERAL INFO

Title: 000083286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55499
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: -825.771406126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.1478 0.0001 0.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7707 -63.8853 -55.2715 0.0048 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -825.771406125 Eh
Zero-point correction 0.038549 Eh
Thermal correction to Energy 0.048003 Eh
Thermal correction to Enthalpy 0.048947 Eh
Thermal correction to Gibbs Free Energy 0.003000 Eh
Sum of electronic and zero-point Energies -825.732857 Eh
Sum of electronic and thermal Energies -825.723403 Eh
Sum of electronic and thermal Enthalpies -825.722459 Eh
Sum of electronic and thermal Free Energies -825.768406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.1478 0.0001 0.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7707 -63.8866 -55.2715 0.0044 0.0001 -0.0007

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