GENERAL INFO

Title: 000137622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70861
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: -1263.27088860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6526 4.1366 2.6335 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1033 -87.6441 -90.7843 0.5175 1.9161 -3.4432

JOB |

Energies

Energy Value Units
SCF Done: -1263.27092563 Eh
Zero-point correction 0.199873 Eh
Thermal correction to Energy 0.215433 Eh
Thermal correction to Enthalpy 0.216377 Eh
Thermal correction to Gibbs Free Energy 0.153932 Eh
Sum of electronic and zero-point Energies -1263.071053 Eh
Sum of electronic and thermal Energies -1263.055493 Eh
Sum of electronic and thermal Enthalpies -1263.054549 Eh
Sum of electronic and thermal Free Energies -1263.116994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 4.5987 1.7611 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9569 -88.8314 -88.6818 0.1056 0.5686 -2.8472

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