GENERAL INFO

Title: 000169550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 1 O 2
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: -1629.79505053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 -0.8249 -0.0543 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9852 -137.8147 -122.6583 1.4836 4.0701 6.0041

JOB |

Energies

Energy Value Units
SCF Done: -1629.79503408 Eh
Zero-point correction 0.277280 Eh
Thermal correction to Energy 0.296838 Eh
Thermal correction to Enthalpy 0.297782 Eh
Thermal correction to Gibbs Free Energy 0.221083 Eh
Sum of electronic and zero-point Energies -1629.517754 Eh
Sum of electronic and thermal Energies -1629.498196 Eh
Sum of electronic and thermal Enthalpies -1629.497252 Eh
Sum of electronic and thermal Free Energies -1629.573951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8341 0.7200 -0.2704 2.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7765 -139.4999 -120.8361 0.7655 -4.3389 -2.7746

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