GENERAL INFO

Title: 000148260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 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: -1258.65771454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 -1.2461 4.8692 5.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5775 -63.4051 -80.6304 -0.9919 -4.4090 1.1694

JOB |

Energies

Energy Value Units
SCF Done: -1258.65770081 Eh
Zero-point correction 0.122721 Eh
Thermal correction to Energy 0.136390 Eh
Thermal correction to Enthalpy 0.137334 Eh
Thermal correction to Gibbs Free Energy 0.080278 Eh
Sum of electronic and zero-point Energies -1258.534979 Eh
Sum of electronic and thermal Energies -1258.521311 Eh
Sum of electronic and thermal Enthalpies -1258.520367 Eh
Sum of electronic and thermal Free Energies -1258.577423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4678 1.6108 4.7384 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8312 -64.4856 -78.3224 2.9936 2.7411 -3.4723

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