GENERAL INFO

Title: 000045923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1724.10758811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7578 2.6123 0.7610 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5949 -148.0379 -140.6855 -14.1171 -6.9722 2.3485

JOB |

Energies

Energy Value Units
SCF Done: -1724.10759703 Eh
Zero-point correction 0.308561 Eh
Thermal correction to Energy 0.329383 Eh
Thermal correction to Enthalpy 0.330327 Eh
Thermal correction to Gibbs Free Energy 0.255349 Eh
Sum of electronic and zero-point Energies -1723.799036 Eh
Sum of electronic and thermal Energies -1723.778214 Eh
Sum of electronic and thermal Enthalpies -1723.777270 Eh
Sum of electronic and thermal Free Energies -1723.852248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 -2.6092 0.7834 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2749 -147.3681 -140.7269 -16.0269 7.6392 -2.2691

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