GENERAL INFO

Title: 000022522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 3 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: -2374.93215726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 1.8320 -3.4237 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8914 -121.1811 -148.5155 2.2619 5.4968 -0.3801

JOB |

Energies

Energy Value Units
SCF Done: -2374.93207195 Eh
Zero-point correction 0.268709 Eh
Thermal correction to Energy 0.291227 Eh
Thermal correction to Enthalpy 0.292172 Eh
Thermal correction to Gibbs Free Energy 0.213014 Eh
Sum of electronic and zero-point Energies -2374.663363 Eh
Sum of electronic and thermal Energies -2374.640845 Eh
Sum of electronic and thermal Enthalpies -2374.639900 Eh
Sum of electronic and thermal Free Energies -2374.719058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2100 -2.3785 -3.1488 3.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8080 -118.5712 -148.0947 2.7904 -5.2836 -5.6463

Report data Creative Commons License
This HTML file Creative Commons License