GENERAL INFO

Title: 000297712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO2
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: -1664.27812342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 0.1539 -2.2466 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4313 -119.1414 -123.3782 8.2683 -11.4991 5.4642

JOB |

Energies

Energy Value Units
SCF Done: -1664.27816923 Eh
Zero-point correction 0.217328 Eh
Thermal correction to Energy 0.234575 Eh
Thermal correction to Enthalpy 0.235519 Eh
Thermal correction to Gibbs Free Energy 0.167912 Eh
Sum of electronic and zero-point Energies -1664.060841 Eh
Sum of electronic and thermal Energies -1664.043594 Eh
Sum of electronic and thermal Enthalpies -1664.042650 Eh
Sum of electronic and thermal Free Energies -1664.110257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0408 1.0116 -1.8750 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8932 -115.4944 -124.9613 1.7000 12.4943 -2.6790

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