GENERAL INFO

Title: 000158696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96913
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: -1741.30355629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0670 3.8507 0.7687 5.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8628 -150.1232 -137.8609 -0.7555 1.1417 5.3934

JOB |

Energies

Energy Value Units
SCF Done: -1741.30345497 Eh
Zero-point correction 0.315406 Eh
Thermal correction to Energy 0.337163 Eh
Thermal correction to Enthalpy 0.338107 Eh
Thermal correction to Gibbs Free Energy 0.261100 Eh
Sum of electronic and zero-point Energies -1740.988049 Eh
Sum of electronic and thermal Energies -1740.966292 Eh
Sum of electronic and thermal Enthalpies -1740.965348 Eh
Sum of electronic and thermal Free Energies -1741.042355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9367 -4.0578 -0.0068 5.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7260 -147.7689 -141.0899 1.2467 -0.9036 7.9677

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