GENERAL INFO

Title: 000213031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2NO2
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: -1667.88647189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1831 2.2356 0.6814 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5129 -130.5241 -128.9823 -3.9436 0.6106 -2.4052

JOB |

Energies

Energy Value Units
SCF Done: -1667.88648953 Eh
Zero-point correction 0.284883 Eh
Thermal correction to Energy 0.303503 Eh
Thermal correction to Enthalpy 0.304447 Eh
Thermal correction to Gibbs Free Energy 0.237144 Eh
Sum of electronic and zero-point Energies -1667.601607 Eh
Sum of electronic and thermal Energies -1667.582987 Eh
Sum of electronic and thermal Enthalpies -1667.582043 Eh
Sum of electronic and thermal Free Energies -1667.649346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0470 -2.3910 0.2213 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2157 -132.7624 -127.6392 4.7180 -1.6401 -1.0037

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