GENERAL INFO

Title: 000240692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2NO4P
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: -2121.87510528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3393 -2.0685 3.6336 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6079 -138.5563 -156.8935 7.9778 -4.1677 -3.5536

JOB |

Energies

Energy Value Units
SCF Done: -2121.87514994 Eh
Zero-point correction 0.293572 Eh
Thermal correction to Energy 0.318229 Eh
Thermal correction to Enthalpy 0.319173 Eh
Thermal correction to Gibbs Free Energy 0.235802 Eh
Sum of electronic and zero-point Energies -2121.581578 Eh
Sum of electronic and thermal Energies -2121.556921 Eh
Sum of electronic and thermal Enthalpies -2121.555977 Eh
Sum of electronic and thermal Free Energies -2121.639348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6893 3.2852 -2.8305 4.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6256 -139.5077 -156.3913 -6.6273 -4.6484 4.7438

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