GENERAL INFO

Title: 000069686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 4 O 3
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: -776.648632581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4296 -0.0019 0.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2087 -65.5841 -59.3942 0.0008 -0.7372 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -776.648627004 Eh
Zero-point correction 0.042048 Eh
Thermal correction to Energy 0.051487 Eh
Thermal correction to Enthalpy 0.052431 Eh
Thermal correction to Gibbs Free Energy 0.006733 Eh
Sum of electronic and zero-point Energies -776.606579 Eh
Sum of electronic and thermal Energies -776.597140 Eh
Sum of electronic and thermal Enthalpies -776.596196 Eh
Sum of electronic and thermal Free Energies -776.641894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4296 -0.0018 0.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1627 -65.6447 -59.4400 0.0005 -0.9723 -0.0025

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