GENERAL INFO

Title: 000193472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 2 O 3 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: -1526.37802008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 0.0003 -1.4345 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2901 -57.0440 -70.3207 0.0000 0.8419 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1526.37802177 Eh
Zero-point correction 0.049078 Eh
Thermal correction to Energy 0.057896 Eh
Thermal correction to Enthalpy 0.058840 Eh
Thermal correction to Gibbs Free Energy 0.014094 Eh
Sum of electronic and zero-point Energies -1526.328944 Eh
Sum of electronic and thermal Energies -1526.320126 Eh
Sum of electronic and thermal Enthalpies -1526.319182 Eh
Sum of electronic and thermal Free Energies -1526.363928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8321 0.0000 -1.4772 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4684 -57.0439 -70.4249 0.0001 -0.2427 0.0006

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