GENERAL INFO

Title: 000248903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2O2P
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: -1681.98069760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4247 -0.5419 0.1671 4.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4012 -88.1265 -96.3036 -3.1215 2.0195 2.3444

JOB |

Energies

Energy Value Units
SCF Done: -1681.98078054 Eh
Zero-point correction 0.125942 Eh
Thermal correction to Energy 0.139196 Eh
Thermal correction to Enthalpy 0.140140 Eh
Thermal correction to Gibbs Free Energy 0.083861 Eh
Sum of electronic and zero-point Energies -1681.854839 Eh
Sum of electronic and thermal Energies -1681.841585 Eh
Sum of electronic and thermal Enthalpies -1681.840641 Eh
Sum of electronic and thermal Free Energies -1681.896919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2393 1.3402 -0.3601 4.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4304 -89.0073 -96.9468 2.7612 -2.0019 0.5687

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