GENERAL INFO

Title: 000200984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 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: -1183.57596323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0317 -1.6843 0.2851 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5639 -68.2375 -72.9133 7.2779 -1.9675 1.2529

JOB |

Energies

Energy Value Units
SCF Done: -1183.57599483 Eh
Zero-point correction 0.124308 Eh
Thermal correction to Energy 0.134586 Eh
Thermal correction to Enthalpy 0.135530 Eh
Thermal correction to Gibbs Free Energy 0.086990 Eh
Sum of electronic and zero-point Energies -1183.451687 Eh
Sum of electronic and thermal Energies -1183.441409 Eh
Sum of electronic and thermal Enthalpies -1183.440465 Eh
Sum of electronic and thermal Free Energies -1183.489005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 2.1683 -0.1646 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9165 -64.5096 -71.4462 7.8491 -0.3753 -1.7247

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