GENERAL INFO

Title: 000052109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 N 4 O 2
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: -1871.78521061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3501 2.4677 -0.9133 5.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0376 -162.3867 -149.0442 4.6126 -2.5152 1.6075

JOB |

Energies

Energy Value Units
SCF Done: -1871.78519728 Eh
Zero-point correction 0.338871 Eh
Thermal correction to Energy 0.362916 Eh
Thermal correction to Enthalpy 0.363860 Eh
Thermal correction to Gibbs Free Energy 0.282524 Eh
Sum of electronic and zero-point Energies -1871.446326 Eh
Sum of electronic and thermal Energies -1871.422281 Eh
Sum of electronic and thermal Enthalpies -1871.421337 Eh
Sum of electronic and thermal Free Energies -1871.502673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3767 -2.4076 -0.9462 5.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7153 -162.0267 -149.1416 5.8076 2.9665 -1.8462

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