GENERAL INFO

Title: 000216711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126161
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: -1681.97553124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6029 1.9098 -0.0002 7.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7618 -88.3381 -97.2843 -4.9727 0.0010 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1681.97550380 Eh
Zero-point correction 0.127199 Eh
Thermal correction to Energy 0.140190 Eh
Thermal correction to Enthalpy 0.141135 Eh
Thermal correction to Gibbs Free Energy 0.085772 Eh
Sum of electronic and zero-point Energies -1681.848305 Eh
Sum of electronic and thermal Energies -1681.835313 Eh
Sum of electronic and thermal Enthalpies -1681.834369 Eh
Sum of electronic and thermal Free Energies -1681.889732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4734 -2.3669 0.0000 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8243 -88.5573 -97.2841 -4.7895 0.0000 -0.0001

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