GENERAL INFO

Title: 000287749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19Cl2N3O
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: -1741.31961372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1550 -3.0607 1.0295 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9324 -132.9455 -142.3728 -5.5896 0.6458 0.0915

JOB |

Energies

Energy Value Units
SCF Done: -1741.31962889 Eh
Zero-point correction 0.318774 Eh
Thermal correction to Energy 0.339577 Eh
Thermal correction to Enthalpy 0.340521 Eh
Thermal correction to Gibbs Free Energy 0.264850 Eh
Sum of electronic and zero-point Energies -1741.000854 Eh
Sum of electronic and thermal Energies -1740.980052 Eh
Sum of electronic and thermal Enthalpies -1740.979108 Eh
Sum of electronic and thermal Free Energies -1741.054779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0239 3.3755 -0.3324 5.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6440 -134.4515 -141.9220 3.8303 0.8836 1.6119

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