GENERAL INFO

Title: 000269967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N4O2
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: -1870.58078886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9445 -3.0041 0.4385 4.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5579 -143.4508 -143.0286 -4.9548 -3.8717 -0.7197

JOB |

Energies

Energy Value Units
SCF Done: -1870.58075830 Eh
Zero-point correction 0.315116 Eh
Thermal correction to Energy 0.339017 Eh
Thermal correction to Enthalpy 0.339961 Eh
Thermal correction to Gibbs Free Energy 0.259376 Eh
Sum of electronic and zero-point Energies -1870.265643 Eh
Sum of electronic and thermal Energies -1870.241742 Eh
Sum of electronic and thermal Enthalpies -1870.240797 Eh
Sum of electronic and thermal Free Energies -1870.321382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6357 3.1597 -0.9788 4.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1780 -141.9396 -142.4140 6.6088 1.8373 -0.6156

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