GENERAL INFO

Title: 000176956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 F 1 O 3 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: -942.287969250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5453 1.4483 0.6962 1.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2778 -77.2370 -90.2494 -1.3156 -1.2208 7.7467

JOB |

Energies

Energy Value Units
SCF Done: -942.288032726 Eh
Zero-point correction 0.227029 Eh
Thermal correction to Energy 0.243659 Eh
Thermal correction to Enthalpy 0.244604 Eh
Thermal correction to Gibbs Free Energy 0.181121 Eh
Sum of electronic and zero-point Energies -942.061004 Eh
Sum of electronic and thermal Energies -942.044373 Eh
Sum of electronic and thermal Enthalpies -942.043429 Eh
Sum of electronic and thermal Free Energies -942.106911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5695 -1.5565 -0.3644 1.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2960 -73.1067 -92.9081 1.4191 0.3360 4.4687

Report data Creative Commons License
This HTML file Creative Commons License