GENERAL INFO

Title: 000279203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl2N2O6P
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: -2282.02223417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8468 6.6596 1.1478 7.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2059 -166.7229 -161.3391 10.8869 -0.4759 -4.4261

JOB |

Energies

Energy Value Units
SCF Done: -2282.02226378 Eh
Zero-point correction 0.179381 Eh
Thermal correction to Energy 0.200693 Eh
Thermal correction to Enthalpy 0.201637 Eh
Thermal correction to Gibbs Free Energy 0.127414 Eh
Sum of electronic and zero-point Energies -2281.842882 Eh
Sum of electronic and thermal Energies -2281.821571 Eh
Sum of electronic and thermal Enthalpies -2281.820627 Eh
Sum of electronic and thermal Free Energies -2281.894850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8783 5.0064 -4.5264 7.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9381 -163.2170 -167.2480 -8.0252 10.1234 5.1990

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