GENERAL INFO

Title: 000164989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1263.28361647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 -1.4689 0.9864 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0059 -85.2932 -89.6016 -0.6980 -3.1473 0.9342

JOB |

Energies

Energy Value Units
SCF Done: -1263.28364594 Eh
Zero-point correction 0.198438 Eh
Thermal correction to Energy 0.213943 Eh
Thermal correction to Enthalpy 0.214887 Eh
Thermal correction to Gibbs Free Energy 0.154020 Eh
Sum of electronic and zero-point Energies -1263.085207 Eh
Sum of electronic and thermal Energies -1263.069703 Eh
Sum of electronic and thermal Enthalpies -1263.068759 Eh
Sum of electronic and thermal Free Energies -1263.129626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 -1.6292 -0.6889 1.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7352 -85.7057 -89.0351 1.1439 -0.9584 -1.2423

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