GENERAL INFO

Title: 000218035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2N3O2
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: -1659.42091674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0805 0.4946 -4.6937 4.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0661 -113.1873 -128.4422 3.4934 -14.7401 -3.3448

JOB |

Energies

Energy Value Units
SCF Done: -1659.42091871 Eh
Zero-point correction 0.207931 Eh
Thermal correction to Energy 0.225619 Eh
Thermal correction to Enthalpy 0.226563 Eh
Thermal correction to Gibbs Free Energy 0.158342 Eh
Sum of electronic and zero-point Energies -1659.212988 Eh
Sum of electronic and thermal Energies -1659.195300 Eh
Sum of electronic and thermal Enthalpies -1659.194355 Eh
Sum of electronic and thermal Free Energies -1659.262577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 4.6345 0.2328 4.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3559 -130.1866 -113.3817 13.5462 2.9804 4.9868

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