GENERAL INFO

Title: 000042769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 N 4 O 4
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: -2096.81761409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2871 1.8828 -0.6964 12.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6014 -169.5328 -176.0196 6.5985 -8.4740 0.5160

JOB |

Energies

Energy Value Units
SCF Done: -2096.81750654 Eh
Zero-point correction 0.331527 Eh
Thermal correction to Energy 0.359191 Eh
Thermal correction to Enthalpy 0.360135 Eh
Thermal correction to Gibbs Free Energy 0.268916 Eh
Sum of electronic and zero-point Energies -2096.485979 Eh
Sum of electronic and thermal Energies -2096.458315 Eh
Sum of electronic and thermal Enthalpies -2096.457371 Eh
Sum of electronic and thermal Free Energies -2096.548590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2918 0.5788 -1.8950 12.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2916 -172.6978 -172.6624 -2.0463 -11.2180 -3.1286

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