GENERAL INFO

Title: 000052317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1 O 1
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: -1477.32258694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7138 -0.7523 1.6840 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3101 -104.2422 -103.5677 5.1466 -6.2723 -0.4585

JOB |

Energies

Energy Value Units
SCF Done: -1477.32259943 Eh
Zero-point correction 0.238824 Eh
Thermal correction to Energy 0.255511 Eh
Thermal correction to Enthalpy 0.256455 Eh
Thermal correction to Gibbs Free Energy 0.191276 Eh
Sum of electronic and zero-point Energies -1477.083776 Eh
Sum of electronic and thermal Energies -1477.067089 Eh
Sum of electronic and thermal Enthalpies -1477.066144 Eh
Sum of electronic and thermal Free Energies -1477.131323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7666 -1.5482 0.8448 3.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6302 -103.5519 -104.1396 9.0835 -2.4366 -0.5862

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