GENERAL INFO

Title: 000186646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 O 2 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: -1301.10304740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 1.5662 3.2795 3.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6719 -98.5623 -95.0765 -0.7389 1.5085 -2.3078

JOB |

Energies

Energy Value Units
SCF Done: -1301.10305625 Eh
Zero-point correction 0.192291 Eh
Thermal correction to Energy 0.206861 Eh
Thermal correction to Enthalpy 0.207805 Eh
Thermal correction to Gibbs Free Energy 0.148002 Eh
Sum of electronic and zero-point Energies -1300.910765 Eh
Sum of electronic and thermal Energies -1300.896195 Eh
Sum of electronic and thermal Enthalpies -1300.895251 Eh
Sum of electronic and thermal Free Energies -1300.955055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7621 -2.6376 -2.2861 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8028 -99.8725 -91.6676 0.3666 -3.7971 0.2441

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