GENERAL INFO

Title: 000291277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2NO2
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: -1783.24259622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1004 -2.9024 1.5182 4.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3254 -125.0913 -165.1432 -6.8311 2.0929 9.9907

JOB |

Energies

Energy Value Units
SCF Done: -1783.24262752 Eh
Zero-point correction 0.324015 Eh
Thermal correction to Energy 0.346376 Eh
Thermal correction to Enthalpy 0.347320 Eh
Thermal correction to Gibbs Free Energy 0.268944 Eh
Sum of electronic and zero-point Energies -1782.918613 Eh
Sum of electronic and thermal Energies -1782.896252 Eh
Sum of electronic and thermal Enthalpies -1782.895308 Eh
Sum of electronic and thermal Free Energies -1782.973683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7888 2.1882 1.0936 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8845 -128.8192 -159.7563 -1.0151 -4.2975 -17.2285

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