GENERAL INFO

Title: 000028798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 N 3
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: -1590.07805428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0890 -4.3782 -0.4884 8.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9865 -114.0033 -125.9032 2.6997 -1.8616 -1.2606

JOB |

Energies

Energy Value Units
SCF Done: -1590.07805319 Eh
Zero-point correction 0.299286 Eh
Thermal correction to Energy 0.319782 Eh
Thermal correction to Enthalpy 0.320726 Eh
Thermal correction to Gibbs Free Energy 0.248330 Eh
Sum of electronic and zero-point Energies -1589.778767 Eh
Sum of electronic and thermal Energies -1589.758271 Eh
Sum of electronic and thermal Enthalpies -1589.757327 Eh
Sum of electronic and thermal Free Energies -1589.829723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5011 -3.6531 0.2155 8.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3531 -112.4728 -126.1050 0.9174 -2.4852 0.6306

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