GENERAL INFO

Title: 000175711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1669.04417619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5381 -0.2952 -1.7845 1.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9142 -135.7729 -131.7069 -0.2218 -7.5152 5.2453

JOB |

Energies

Energy Value Units
SCF Done: -1669.04412066 Eh
Zero-point correction 0.302907 Eh
Thermal correction to Energy 0.323374 Eh
Thermal correction to Enthalpy 0.324318 Eh
Thermal correction to Gibbs Free Energy 0.250488 Eh
Sum of electronic and zero-point Energies -1668.741213 Eh
Sum of electronic and thermal Energies -1668.720747 Eh
Sum of electronic and thermal Enthalpies -1668.719803 Eh
Sum of electronic and thermal Free Energies -1668.793633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5672 0.0339 -1.7996 1.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8815 -137.4734 -130.4656 1.3456 -6.6521 4.2188

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