GENERAL INFO

Title: 000209834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 N 1 O 4 P 1
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: -2275.25039780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2121 -1.4247 2.7069 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3643 -171.9631 -180.5088 2.0340 -0.2036 1.1403

JOB |

Energies

Energy Value Units
SCF Done: -2275.25048078 Eh
Zero-point correction 0.341894 Eh
Thermal correction to Energy 0.368478 Eh
Thermal correction to Enthalpy 0.369422 Eh
Thermal correction to Gibbs Free Energy 0.278630 Eh
Sum of electronic and zero-point Energies -2274.908587 Eh
Sum of electronic and thermal Energies -2274.882003 Eh
Sum of electronic and thermal Enthalpies -2274.881059 Eh
Sum of electronic and thermal Free Energies -2274.971851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9821 -2.6059 2.5469 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0623 -167.8673 -178.8687 -7.9943 4.6748 0.0856

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