GENERAL INFO

Title: 000287381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O
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: -1721.74111362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9258 3.3610 -3.1165 5.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3182 -119.0923 -145.9292 6.0242 12.6890 -1.5587

JOB |

Energies

Energy Value Units
SCF Done: -1721.74110753 Eh
Zero-point correction 0.264118 Eh
Thermal correction to Energy 0.283289 Eh
Thermal correction to Enthalpy 0.284233 Eh
Thermal correction to Gibbs Free Energy 0.214533 Eh
Sum of electronic and zero-point Energies -1721.476990 Eh
Sum of electronic and thermal Energies -1721.457819 Eh
Sum of electronic and thermal Enthalpies -1721.456874 Eh
Sum of electronic and thermal Free Energies -1721.526574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1053 4.0598 -1.8559 5.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1594 -117.1663 -148.4658 2.6363 11.7287 2.4078

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