GENERAL INFO

Title: 000086249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 4 O 1
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: -1297.95903733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1264 -0.6002 -1.9540 4.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7665 -117.5055 -130.3759 1.2223 11.6580 -1.8049

JOB |

Energies

Energy Value Units
SCF Done: -1297.95902497 Eh
Zero-point correction 0.318219 Eh
Thermal correction to Energy 0.337136 Eh
Thermal correction to Enthalpy 0.338080 Eh
Thermal correction to Gibbs Free Energy 0.268402 Eh
Sum of electronic and zero-point Energies -1297.640806 Eh
Sum of electronic and thermal Energies -1297.621889 Eh
Sum of electronic and thermal Enthalpies -1297.620945 Eh
Sum of electronic and thermal Free Energies -1297.690623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1397 0.9708 -1.7665 4.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0668 -118.6740 -129.4141 3.7700 -11.8028 4.1617

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