GENERAL INFO

Title: 000129998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 N 2 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: -1721.87953264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1134 0.0483 0.8039 0.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4630 -132.4507 -131.5670 -2.1357 -10.3497 -0.9491

JOB |

Energies

Energy Value Units
SCF Done: -1721.87946059 Eh
Zero-point correction 0.274792 Eh
Thermal correction to Energy 0.295615 Eh
Thermal correction to Enthalpy 0.296559 Eh
Thermal correction to Gibbs Free Energy 0.219399 Eh
Sum of electronic and zero-point Energies -1721.604669 Eh
Sum of electronic and thermal Energies -1721.583845 Eh
Sum of electronic and thermal Enthalpies -1721.582901 Eh
Sum of electronic and thermal Free Energies -1721.660062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 0.4592 0.6528 0.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3825 -132.8546 -130.4769 -6.1219 -5.8764 0.2882

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