GENERAL INFO

Title: 000214903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl3O4P
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: -2296.39472681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6249 0.5118 4.4347 4.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2945 -108.4062 -123.3077 -5.5625 4.2032 3.3054

JOB |

Energies

Energy Value Units
SCF Done: -2296.39456780 Eh
Zero-point correction 0.212294 Eh
Thermal correction to Energy 0.232487 Eh
Thermal correction to Enthalpy 0.233432 Eh
Thermal correction to Gibbs Free Energy 0.158620 Eh
Sum of electronic and zero-point Energies -2296.182273 Eh
Sum of electronic and thermal Energies -2296.162080 Eh
Sum of electronic and thermal Enthalpies -2296.161136 Eh
Sum of electronic and thermal Free Energies -2296.235947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1151 2.2808 -2.7671 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9288 -107.0312 -125.0594 -0.2404 8.4170 2.8849

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