GENERAL INFO

Title: 000018908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 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: -1567.61358611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2832 -0.0107 1.2933 2.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1477 -76.9298 -84.0647 -0.7723 7.8157 1.4304

JOB |

Energies

Energy Value Units
SCF Done: -1567.61358414 Eh
Zero-point correction 0.095451 Eh
Thermal correction to Energy 0.105840 Eh
Thermal correction to Enthalpy 0.106784 Eh
Thermal correction to Gibbs Free Energy 0.056016 Eh
Sum of electronic and zero-point Energies -1567.518133 Eh
Sum of electronic and thermal Energies -1567.507744 Eh
Sum of electronic and thermal Enthalpies -1567.506800 Eh
Sum of electronic and thermal Free Energies -1567.557568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3737 -0.0602 1.1165 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0178 -76.6931 -82.9726 0.1245 -7.5647 -0.8505

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