GENERAL INFO

Title: 000236133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO3
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: -1706.08196145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1063 -1.6638 0.0290 6.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6226 -112.0200 -134.3082 -0.8807 -5.0823 -9.6470

JOB |

Energies

Energy Value Units
SCF Done: -1706.08187819 Eh
Zero-point correction 0.302211 Eh
Thermal correction to Energy 0.324136 Eh
Thermal correction to Enthalpy 0.325080 Eh
Thermal correction to Gibbs Free Energy 0.248727 Eh
Sum of electronic and zero-point Energies -1705.779667 Eh
Sum of electronic and thermal Energies -1705.757742 Eh
Sum of electronic and thermal Enthalpies -1705.756798 Eh
Sum of electronic and thermal Free Energies -1705.833151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2056 -1.0027 0.7335 6.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9163 -125.0015 -120.8975 -2.4828 -6.2798 -14.4025

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