GENERAL INFO

Title: 000135500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 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: -1649.21764305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5719 -3.4811 0.4717 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4583 -144.3293 -130.4980 -13.5069 6.7482 1.6044

JOB |

Energies

Energy Value Units
SCF Done: -1649.21764081 Eh
Zero-point correction 0.319607 Eh
Thermal correction to Energy 0.340497 Eh
Thermal correction to Enthalpy 0.341441 Eh
Thermal correction to Gibbs Free Energy 0.265170 Eh
Sum of electronic and zero-point Energies -1648.898033 Eh
Sum of electronic and thermal Energies -1648.877144 Eh
Sum of electronic and thermal Enthalpies -1648.876200 Eh
Sum of electronic and thermal Free Energies -1648.952471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 3.4997 0.4369 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2299 -145.5522 -130.6198 -15.0204 -6.8692 -2.2231

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