GENERAL INFO

Title: 000259334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Cl2N4O2
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: -1758.86975300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4997 0.0043 1.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1391 -138.3379 -140.7629 -0.0073 2.1930 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1758.86974583 Eh
Zero-point correction 0.347448 Eh
Thermal correction to Energy 0.369853 Eh
Thermal correction to Enthalpy 0.370797 Eh
Thermal correction to Gibbs Free Energy 0.290170 Eh
Sum of electronic and zero-point Energies -1758.522298 Eh
Sum of electronic and thermal Energies -1758.499893 Eh
Sum of electronic and thermal Enthalpies -1758.498949 Eh
Sum of electronic and thermal Free Energies -1758.579576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4998 -0.0026 1.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9827 -138.4267 -140.9168 0.0047 2.2357 -0.0123

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