GENERAL INFO

Title: 000249150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N3OP
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: -2005.80691298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7790 0.6404 -1.7377 3.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6717 -137.3635 -156.1430 -11.2630 -1.7139 19.1826

JOB |

Energies

Energy Value Units
SCF Done: -2005.80687871 Eh
Zero-point correction 0.299596 Eh
Thermal correction to Energy 0.319994 Eh
Thermal correction to Enthalpy 0.320939 Eh
Thermal correction to Gibbs Free Energy 0.247681 Eh
Sum of electronic and zero-point Energies -2005.507283 Eh
Sum of electronic and thermal Energies -2005.486884 Eh
Sum of electronic and thermal Enthalpies -2005.485940 Eh
Sum of electronic and thermal Free Energies -2005.559198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9812 0.5131 -1.4144 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5625 -152.8941 -134.5533 -8.5551 -0.5334 19.7552

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