GENERAL INFO

Title: 000096912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 N 6 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: -2170.62160436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0549 -0.0015 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9776 -172.0833 -192.0678 -0.0033 3.2525 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -2170.62161312 Eh
Zero-point correction 0.379785 Eh
Thermal correction to Energy 0.410907 Eh
Thermal correction to Enthalpy 0.411851 Eh
Thermal correction to Gibbs Free Energy 0.311589 Eh
Sum of electronic and zero-point Energies -2170.241828 Eh
Sum of electronic and thermal Energies -2170.210706 Eh
Sum of electronic and thermal Enthalpies -2170.209762 Eh
Sum of electronic and thermal Free Energies -2170.310024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0548 -0.0004 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1307 -171.2089 -191.9144 0.0005 -1.9945 0.0030

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