GENERAL INFO

Title: 000209381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 5
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: -1238.90845130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7261 -0.3804 -0.5811 6.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6503 -116.9452 -110.0623 -7.5850 3.1048 -7.2955

JOB |

Energies

Energy Value Units
SCF Done: -1238.90853708 Eh
Zero-point correction 0.301566 Eh
Thermal correction to Energy 0.319732 Eh
Thermal correction to Enthalpy 0.320676 Eh
Thermal correction to Gibbs Free Energy 0.253157 Eh
Sum of electronic and zero-point Energies -1238.606971 Eh
Sum of electronic and thermal Energies -1238.588805 Eh
Sum of electronic and thermal Enthalpies -1238.587861 Eh
Sum of electronic and thermal Free Energies -1238.655380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7419 -0.2004 -0.4688 6.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5655 -105.6960 -120.9503 -7.5131 2.6240 1.8785

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