GENERAL INFO

Title: 000246729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN3O
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: -1278.34429829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 -4.4695 2.9640 5.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1834 -121.8497 -120.1432 -4.8418 3.8951 -4.7891

JOB |

Energies

Energy Value Units
SCF Done: -1278.34433067 Eh
Zero-point correction 0.259218 Eh
Thermal correction to Energy 0.277591 Eh
Thermal correction to Enthalpy 0.278535 Eh
Thermal correction to Gibbs Free Energy 0.209693 Eh
Sum of electronic and zero-point Energies -1278.085113 Eh
Sum of electronic and thermal Energies -1278.066740 Eh
Sum of electronic and thermal Enthalpies -1278.065795 Eh
Sum of electronic and thermal Free Energies -1278.134638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 5.3644 -0.1276 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5137 -116.1425 -124.9464 2.8349 -1.1063 -3.5288

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