GENERAL INFO

Title: 000191963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 7 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: -2489.21553463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 3.3890 -1.9750 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0419 -186.8754 -177.3644 -9.3226 24.0419 -9.3088

JOB |

Energies

Energy Value Units
SCF Done: -2489.21551928 Eh
Zero-point correction 0.358058 Eh
Thermal correction to Energy 0.387284 Eh
Thermal correction to Enthalpy 0.388228 Eh
Thermal correction to Gibbs Free Energy 0.292687 Eh
Sum of electronic and zero-point Energies -2488.857462 Eh
Sum of electronic and thermal Energies -2488.828235 Eh
Sum of electronic and thermal Enthalpies -2488.827291 Eh
Sum of electronic and thermal Free Energies -2488.922832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2790 2.7369 2.9390 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9494 -191.5776 -171.6919 -1.5669 23.2561 6.2353

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