GENERAL INFO

Title: 000032790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 O 1 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: -1422.22384738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5793 2.4615 4.4783 6.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3919 -122.6124 -125.5848 6.8000 13.9199 -3.3008

JOB |

Energies

Energy Value Units
SCF Done: -1422.22386133 Eh
Zero-point correction 0.325028 Eh
Thermal correction to Energy 0.345676 Eh
Thermal correction to Enthalpy 0.346620 Eh
Thermal correction to Gibbs Free Energy 0.275979 Eh
Sum of electronic and zero-point Energies -1421.898833 Eh
Sum of electronic and thermal Energies -1421.878186 Eh
Sum of electronic and thermal Enthalpies -1421.877242 Eh
Sum of electronic and thermal Free Energies -1421.947882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7156 -2.9045 4.0847 6.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9366 -122.3553 -124.0891 7.8640 -11.6226 2.5208

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