GENERAL INFO

Title: 000057549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1477.65291222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8349 -1.5703 0.3119 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0455 -99.9369 -94.0637 2.2155 -2.7110 2.4749

JOB |

Energies

Energy Value Units
SCF Done: -1477.65289777 Eh
Zero-point correction 0.253268 Eh
Thermal correction to Energy 0.269059 Eh
Thermal correction to Enthalpy 0.270003 Eh
Thermal correction to Gibbs Free Energy 0.207878 Eh
Sum of electronic and zero-point Energies -1477.399630 Eh
Sum of electronic and thermal Energies -1477.383839 Eh
Sum of electronic and thermal Enthalpies -1477.382895 Eh
Sum of electronic and thermal Free Energies -1477.445020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5007 -2.2562 -0.5585 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3173 -99.2280 -94.5015 1.7475 -1.6941 -2.9409

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