GENERAL INFO

Title: 000246465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17Cl2N3O2
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: -1663.10013240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3822 3.2462 -3.5213 5.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1018 -126.9594 -125.1173 0.4556 -0.1140 -14.4676

JOB |

Energies

Energy Value Units
SCF Done: -1663.10012704 Eh
Zero-point correction 0.276423 Eh
Thermal correction to Energy 0.296777 Eh
Thermal correction to Enthalpy 0.297721 Eh
Thermal correction to Gibbs Free Energy 0.224707 Eh
Sum of electronic and zero-point Energies -1662.823704 Eh
Sum of electronic and thermal Energies -1662.803350 Eh
Sum of electronic and thermal Enthalpies -1662.802406 Eh
Sum of electronic and thermal Free Energies -1662.875420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5117 -0.5035 4.6962 5.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9804 -140.2458 -111.8954 -0.5730 3.0926 -2.7891

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