GENERAL INFO

Title: 000215793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26Cl3O4P
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: -2531.92060280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 1.3694 -1.5132 2.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9746 -149.7182 -164.6990 7.8643 11.0390 -2.6847

JOB |

Energies

Energy Value Units
SCF Done: -2531.92050169 Eh
Zero-point correction 0.379166 Eh
Thermal correction to Energy 0.407415 Eh
Thermal correction to Enthalpy 0.408359 Eh
Thermal correction to Gibbs Free Energy 0.314044 Eh
Sum of electronic and zero-point Energies -2531.541336 Eh
Sum of electronic and thermal Energies -2531.513087 Eh
Sum of electronic and thermal Enthalpies -2531.512142 Eh
Sum of electronic and thermal Free Energies -2531.606458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8730 -0.9670 1.1794 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4541 -146.2658 -166.9862 -0.3144 -11.3835 4.0921

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