GENERAL INFO

Title: 000225511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2NO
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: -1668.80663088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4606 0.2010 -3.1064 5.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4204 -135.5130 -132.7371 -1.2939 -0.6840 -2.3545

JOB |

Energies

Energy Value Units
SCF Done: -1668.80654839 Eh
Zero-point correction 0.290240 Eh
Thermal correction to Energy 0.309617 Eh
Thermal correction to Enthalpy 0.310561 Eh
Thermal correction to Gibbs Free Energy 0.237857 Eh
Sum of electronic and zero-point Energies -1668.516308 Eh
Sum of electronic and thermal Energies -1668.496931 Eh
Sum of electronic and thermal Enthalpies -1668.495987 Eh
Sum of electronic and thermal Free Energies -1668.568692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5356 -2.2731 1.9620 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3467 -135.5916 -132.2857 -0.3465 1.7787 -2.1298

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