GENERAL INFO

Title: 000274331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N4O2
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: -1794.54312481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3442 -0.2770 0.3011 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4482 -133.7348 -142.3257 2.1547 7.4991 6.2099

JOB |

Energies

Energy Value Units
SCF Done: -1794.54311177 Eh
Zero-point correction 0.306207 Eh
Thermal correction to Energy 0.328859 Eh
Thermal correction to Enthalpy 0.329803 Eh
Thermal correction to Gibbs Free Energy 0.249170 Eh
Sum of electronic and zero-point Energies -1794.236905 Eh
Sum of electronic and thermal Energies -1794.214253 Eh
Sum of electronic and thermal Enthalpies -1794.213309 Eh
Sum of electronic and thermal Free Energies -1794.293942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3211 -0.4288 -0.3052 2.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7150 -134.9955 -141.3388 -2.0744 8.0729 -6.3693

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