GENERAL INFO

Title: 000184894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 F 6 O 5 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: -1587.19870830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2705 -0.4216 -4.6083 5.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3887 -122.9101 -124.6244 -6.0903 -11.5075 9.2661

JOB |

Energies

Energy Value Units
SCF Done: -1587.19858765 Eh
Zero-point correction 0.173100 Eh
Thermal correction to Energy 0.193940 Eh
Thermal correction to Enthalpy 0.194884 Eh
Thermal correction to Gibbs Free Energy 0.119129 Eh
Sum of electronic and zero-point Energies -1587.025488 Eh
Sum of electronic and thermal Energies -1587.004648 Eh
Sum of electronic and thermal Enthalpies -1587.003704 Eh
Sum of electronic and thermal Free Energies -1587.079458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3758 -0.0395 -4.5514 5.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6956 -124.1708 -125.9500 -3.6816 -13.3831 4.4952

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