GENERAL INFO

Title: 000185084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 F 3 O 1 P 1 S 2
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: -1825.57552640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4345 0.8669 -0.7370 2.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8095 -106.2872 -122.3179 5.5922 -4.5827 9.5143

JOB |

Energies

Energy Value Units
SCF Done: -1825.57539636 Eh
Zero-point correction 0.235076 Eh
Thermal correction to Energy 0.255523 Eh
Thermal correction to Enthalpy 0.256468 Eh
Thermal correction to Gibbs Free Energy 0.182736 Eh
Sum of electronic and zero-point Energies -1825.340320 Eh
Sum of electronic and thermal Energies -1825.319873 Eh
Sum of electronic and thermal Enthalpies -1825.318929 Eh
Sum of electronic and thermal Free Energies -1825.392660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3375 -1.0860 -0.7558 2.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7744 -114.0445 -113.7785 8.8585 1.9261 -11.3728

Report data Creative Commons License
This HTML file Creative Commons License