GENERAL INFO

Title: 000020192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1 O 2
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: -1591.70262324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6613 0.3803 0.5264 1.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4155 -131.3505 -107.6357 2.1972 -0.7567 5.2372

JOB |

Energies

Energy Value Units
SCF Done: -1591.70257192 Eh
Zero-point correction 0.271201 Eh
Thermal correction to Energy 0.290448 Eh
Thermal correction to Enthalpy 0.291392 Eh
Thermal correction to Gibbs Free Energy 0.220761 Eh
Sum of electronic and zero-point Energies -1591.431371 Eh
Sum of electronic and thermal Energies -1591.412124 Eh
Sum of electronic and thermal Enthalpies -1591.411180 Eh
Sum of electronic and thermal Free Energies -1591.481811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5445 -0.7334 0.5069 1.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7374 -132.0704 -107.2869 -1.5709 2.4031 3.2662

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