GENERAL INFO

Title: 000028794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1588.89202218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3753 6.4147 1.3350 7.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2691 -106.0728 -125.6517 5.5368 5.7301 0.7279

JOB |

Energies

Energy Value Units
SCF Done: -1588.89199204 Eh
Zero-point correction 0.282009 Eh
Thermal correction to Energy 0.299660 Eh
Thermal correction to Enthalpy 0.300604 Eh
Thermal correction to Gibbs Free Energy 0.235227 Eh
Sum of electronic and zero-point Energies -1588.609983 Eh
Sum of electronic and thermal Energies -1588.592332 Eh
Sum of electronic and thermal Enthalpies -1588.591388 Eh
Sum of electronic and thermal Free Energies -1588.656765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2123 6.0311 -0.4538 7.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5724 -102.2245 -124.3077 1.4141 4.4973 -1.6133

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