GENERAL INFO

Title: 000254351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N3O3P
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: -2116.85457033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 -1.2883 -0.0800 1.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8905 -150.1254 -144.9186 -1.2635 -18.5441 23.2717

JOB |

Energies

Energy Value Units
SCF Done: -2116.85464544 Eh
Zero-point correction 0.277238 Eh
Thermal correction to Energy 0.299896 Eh
Thermal correction to Enthalpy 0.300841 Eh
Thermal correction to Gibbs Free Energy 0.221676 Eh
Sum of electronic and zero-point Energies -2116.577408 Eh
Sum of electronic and thermal Energies -2116.554749 Eh
Sum of electronic and thermal Enthalpies -2116.553805 Eh
Sum of electronic and thermal Free Energies -2116.632969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4294 0.5277 -1.1356 1.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8244 -163.2757 -130.7379 15.6913 12.5062 14.5063

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