GENERAL INFO

Title: 000076438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 2 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: -1719.28349909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 0.3881 -2.1750 2.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1222 -96.3863 -87.3671 -5.6919 10.2748 8.8497

JOB |

Energies

Energy Value Units
SCF Done: -1719.28345614 Eh
Zero-point correction 0.138799 Eh
Thermal correction to Energy 0.153232 Eh
Thermal correction to Enthalpy 0.154176 Eh
Thermal correction to Gibbs Free Energy 0.093849 Eh
Sum of electronic and zero-point Energies -1719.144657 Eh
Sum of electronic and thermal Energies -1719.130224 Eh
Sum of electronic and thermal Enthalpies -1719.129280 Eh
Sum of electronic and thermal Free Energies -1719.189607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7265 -1.3617 2.1238 2.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3000 -73.0224 -86.5829 -0.7410 11.3842 8.1775

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