GENERAL INFO

Title: 000187443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 F 1 O 2 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: -905.241094265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4193 -0.1877 -3.5931 3.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3111 -84.6550 -91.5357 4.1382 6.8847 -0.9341

JOB |

Energies

Energy Value Units
SCF Done: -905.241125017 Eh
Zero-point correction 0.233133 Eh
Thermal correction to Energy 0.247251 Eh
Thermal correction to Enthalpy 0.248196 Eh
Thermal correction to Gibbs Free Energy 0.191446 Eh
Sum of electronic and zero-point Energies -905.007992 Eh
Sum of electronic and thermal Energies -904.993874 Eh
Sum of electronic and thermal Enthalpies -904.992929 Eh
Sum of electronic and thermal Free Energies -905.049679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4553 -1.3932 -3.0110 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7037 -82.3507 -85.3593 -4.6931 -9.6994 3.0524

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