GENERAL INFO

Title: 000180581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1515.42558390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0429 -0.9350 -0.8189 6.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3647 -98.5902 -119.6753 0.2586 4.0685 -6.4649

JOB |

Energies

Energy Value Units
SCF Done: -1515.42560705 Eh
Zero-point correction 0.244223 Eh
Thermal correction to Energy 0.261717 Eh
Thermal correction to Enthalpy 0.262661 Eh
Thermal correction to Gibbs Free Energy 0.196255 Eh
Sum of electronic and zero-point Energies -1515.181384 Eh
Sum of electronic and thermal Energies -1515.163890 Eh
Sum of electronic and thermal Enthalpies -1515.162946 Eh
Sum of electronic and thermal Free Energies -1515.229352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2370 -3.2118 0.5531 6.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1914 -117.8552 -97.7613 -4.2239 -5.0837 -0.6603

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