GENERAL INFO

Title: 000119279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 2 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: -1989.81380820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2025 -0.3606 0.2964 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3975 -178.7707 -186.2455 2.5693 4.2380 1.9155

JOB |

Energies

Energy Value Units
SCF Done: -1989.81381852 Eh
Zero-point correction 0.356965 Eh
Thermal correction to Energy 0.382477 Eh
Thermal correction to Enthalpy 0.383421 Eh
Thermal correction to Gibbs Free Energy 0.294680 Eh
Sum of electronic and zero-point Energies -1989.456854 Eh
Sum of electronic and thermal Energies -1989.431341 Eh
Sum of electronic and thermal Enthalpies -1989.430397 Eh
Sum of electronic and thermal Free Energies -1989.519139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1913 -0.4773 -0.2931 4.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8144 -186.2100 -177.4961 3.4716 4.7469 -1.0059

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