GENERAL INFO

Title: 000248304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClN3O2
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: -1393.94146012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3653 -3.3759 1.1015 4.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6047 -144.3008 -135.8732 -15.7495 9.2575 -0.1487

JOB |

Energies

Energy Value Units
SCF Done: -1393.94144648 Eh
Zero-point correction 0.317692 Eh
Thermal correction to Energy 0.337695 Eh
Thermal correction to Enthalpy 0.338639 Eh
Thermal correction to Gibbs Free Energy 0.266629 Eh
Sum of electronic and zero-point Energies -1393.623755 Eh
Sum of electronic and thermal Energies -1393.603752 Eh
Sum of electronic and thermal Enthalpies -1393.602808 Eh
Sum of electronic and thermal Free Energies -1393.674817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5265 -3.3656 -0.4164 4.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3178 -139.5785 -137.3895 -18.9382 1.8516 -3.5066

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