GENERAL INFO

Title: 000284690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl2N2O4P
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: -1985.66817461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1434 -1.2656 -0.0949 7.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4904 -124.9392 -147.6177 3.5113 -5.5749 -5.8981

JOB |

Energies

Energy Value Units
SCF Done: -1985.66819328 Eh
Zero-point correction 0.262130 Eh
Thermal correction to Energy 0.283973 Eh
Thermal correction to Enthalpy 0.284917 Eh
Thermal correction to Gibbs Free Energy 0.207243 Eh
Sum of electronic and zero-point Energies -1985.406063 Eh
Sum of electronic and thermal Energies -1985.384221 Eh
Sum of electronic and thermal Enthalpies -1985.383277 Eh
Sum of electronic and thermal Free Energies -1985.460951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0106 -0.0096 -1.8732 7.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1480 -131.6055 -133.7535 -0.2909 -14.6125 -13.8482

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