GENERAL INFO

Title: 000249714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20Cl2N3O3P
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: -2157.30425716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9018 0.6223 6.6909 6.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0457 -165.5177 -153.1229 -10.0839 -15.6357 8.0412

JOB |

Energies

Energy Value Units
SCF Done: -2157.30411216 Eh
Zero-point correction 0.326072 Eh
Thermal correction to Energy 0.351579 Eh
Thermal correction to Enthalpy 0.352524 Eh
Thermal correction to Gibbs Free Energy 0.262314 Eh
Sum of electronic and zero-point Energies -2156.978040 Eh
Sum of electronic and thermal Energies -2156.952533 Eh
Sum of electronic and thermal Enthalpies -2156.951589 Eh
Sum of electronic and thermal Free Energies -2157.041798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0638 0.1031 6.6945 6.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2495 -168.4909 -149.9294 -7.7111 12.5347 -6.6838

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