GENERAL INFO

Title: 000158697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 2 N 3 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: -1741.31078052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 3.9514 0.3454 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9165 -139.4226 -141.6754 -3.4381 -0.1420 -6.9944

JOB |

Energies

Energy Value Units
SCF Done: -1741.31071216 Eh
Zero-point correction 0.316164 Eh
Thermal correction to Energy 0.337254 Eh
Thermal correction to Enthalpy 0.338198 Eh
Thermal correction to Gibbs Free Energy 0.264602 Eh
Sum of electronic and zero-point Energies -1740.994548 Eh
Sum of electronic and thermal Energies -1740.973458 Eh
Sum of electronic and thermal Enthalpies -1740.972514 Eh
Sum of electronic and thermal Free Energies -1741.046110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 -3.8613 -0.9965 3.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1759 -136.7760 -143.9294 3.6784 0.8035 -6.3313

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