GENERAL INFO

Title: 000078916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 2 N 5 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: -2227.02137238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7392 -3.8589 4.5680 11.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8792 -186.8400 -195.8881 16.5936 -32.2469 8.6440

JOB |

Energies

Energy Value Units
SCF Done: -2227.02132051 Eh
Zero-point correction 0.336145 Eh
Thermal correction to Energy 0.365498 Eh
Thermal correction to Enthalpy 0.366442 Eh
Thermal correction to Gibbs Free Energy 0.270411 Eh
Sum of electronic and zero-point Energies -2226.685175 Eh
Sum of electronic and thermal Energies -2226.655822 Eh
Sum of electronic and thermal Enthalpies -2226.654878 Eh
Sum of electronic and thermal Free Energies -2226.750910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9406 -5.5980 -0.6890 11.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4627 -203.1519 -181.2052 -39.2292 -2.7532 -0.0060

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