GENERAL INFO

Title: 000176943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1639.54898742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 0.2016 -0.3140 0.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9150 -69.9551 -72.3797 0.9542 3.3598 -8.6534

JOB |

Energies

Energy Value Units
SCF Done: -1639.54898911 Eh
Zero-point correction 0.057881 Eh
Thermal correction to Energy 0.069543 Eh
Thermal correction to Enthalpy 0.070487 Eh
Thermal correction to Gibbs Free Energy 0.017710 Eh
Sum of electronic and zero-point Energies -1639.491108 Eh
Sum of electronic and thermal Energies -1639.479446 Eh
Sum of electronic and thermal Enthalpies -1639.478502 Eh
Sum of electronic and thermal Free Energies -1639.531279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0555 -0.0636 0.3656 0.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6478 -76.3827 -66.2391 -1.6817 -3.7965 -6.9517

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