GENERAL INFO

Title: 000198355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120385
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: -1741.31413955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8770 -3.5065 0.8998 5.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4516 -127.1097 -151.7103 3.8209 4.1496 3.9576

JOB |

Energies

Energy Value Units
SCF Done: -1741.31409091 Eh
Zero-point correction 0.317168 Eh
Thermal correction to Energy 0.339155 Eh
Thermal correction to Enthalpy 0.340099 Eh
Thermal correction to Gibbs Free Energy 0.262264 Eh
Sum of electronic and zero-point Energies -1740.996923 Eh
Sum of electronic and thermal Energies -1740.974936 Eh
Sum of electronic and thermal Enthalpies -1740.973992 Eh
Sum of electronic and thermal Free Energies -1741.051827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9675 1.6472 3.1115 5.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7120 -152.2390 -126.9701 2.1795 -6.8284 1.6571

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