GENERAL INFO

Title: 000269536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClO5P
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: -1411.15788950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7536 2.9637 1.2264 6.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3324 -83.3587 -96.2070 -1.9296 6.4683 -2.7633

JOB |

Energies

Energy Value Units
SCF Done: -1411.15787569 Eh
Zero-point correction 0.164520 Eh
Thermal correction to Energy 0.179480 Eh
Thermal correction to Enthalpy 0.180424 Eh
Thermal correction to Gibbs Free Energy 0.121428 Eh
Sum of electronic and zero-point Energies -1410.993355 Eh
Sum of electronic and thermal Energies -1410.978396 Eh
Sum of electronic and thermal Enthalpies -1410.977452 Eh
Sum of electronic and thermal Free Energies -1411.036448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1643 -1.6686 -1.6156 6.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9959 -82.2232 -96.2689 -2.3440 -6.1048 -2.8482

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