GENERAL INFO

Title: 000135818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 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: -1631.71821728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3691 -1.0683 0.3196 3.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8656 -125.1832 -132.2867 -1.4247 4.7385 1.9183

JOB |

Energies

Energy Value Units
SCF Done: -1631.71823489 Eh
Zero-point correction 0.292878 Eh
Thermal correction to Energy 0.311386 Eh
Thermal correction to Enthalpy 0.312330 Eh
Thermal correction to Gibbs Free Energy 0.244011 Eh
Sum of electronic and zero-point Energies -1631.425357 Eh
Sum of electronic and thermal Energies -1631.406849 Eh
Sum of electronic and thermal Enthalpies -1631.405905 Eh
Sum of electronic and thermal Free Energies -1631.474224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4093 0.9844 0.0328 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1519 -128.4987 -128.9181 4.2225 -3.3550 3.8490

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