GENERAL INFO

Title: 000093459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65153
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: -2374.93053159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3360 1.3406 -1.5139 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8799 -111.6391 -151.2563 -3.4470 -4.3162 -2.1222

JOB |

Energies

Energy Value Units
SCF Done: -2374.93032252 Eh
Zero-point correction 0.268412 Eh
Thermal correction to Energy 0.290182 Eh
Thermal correction to Enthalpy 0.291126 Eh
Thermal correction to Gibbs Free Energy 0.214166 Eh
Sum of electronic and zero-point Energies -2374.661910 Eh
Sum of electronic and thermal Energies -2374.640141 Eh
Sum of electronic and thermal Enthalpies -2374.639196 Eh
Sum of electronic and thermal Free Energies -2374.716156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 1.1264 1.8065 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7433 -113.6109 -149.1769 4.0076 -3.6440 10.0288

Report data Creative Commons License
This HTML file Creative Commons License