GENERAL INFO

Title: 000158364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 3
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: -1665.63738081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6332 0.9743 0.6499 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8059 -135.0796 -124.1464 -3.5322 10.6372 -1.8191

JOB |

Energies

Energy Value Units
SCF Done: -1665.63736414 Eh
Zero-point correction 0.253228 Eh
Thermal correction to Energy 0.272235 Eh
Thermal correction to Enthalpy 0.273180 Eh
Thermal correction to Gibbs Free Energy 0.200393 Eh
Sum of electronic and zero-point Energies -1665.384136 Eh
Sum of electronic and thermal Energies -1665.365129 Eh
Sum of electronic and thermal Enthalpies -1665.364185 Eh
Sum of electronic and thermal Free Energies -1665.436971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5990 -1.1514 -0.5418 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8238 -134.7820 -123.7652 4.3460 -11.0865 -2.0295

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