GENERAL INFO

Title: 000093768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 F 25 O 4 P 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: -3671.93942267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7497 -0.8906 -1.5133 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3938 -262.6580 -263.3705 0.3600 -19.4402 10.3571

JOB |

Energies

Energy Value Units
SCF Done: -3671.93942791 Eh
Zero-point correction 0.223489 Eh
Thermal correction to Energy 0.269722 Eh
Thermal correction to Enthalpy 0.270667 Eh
Thermal correction to Gibbs Free Energy 0.139127 Eh
Sum of electronic and zero-point Energies -3671.715939 Eh
Sum of electronic and thermal Energies -3671.669705 Eh
Sum of electronic and thermal Enthalpies -3671.668761 Eh
Sum of electronic and thermal Free Energies -3671.800301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7764 -1.1666 -1.2587 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8849 -258.3814 -268.0672 -3.2574 -18.7476 8.8010

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