GENERAL INFO

Title: 000295467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189835
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: -1664.30054231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 1.3293 1.1016 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9749 -118.1836 -121.9020 4.4017 3.6872 8.5764

JOB |

Energies

Energy Value Units
SCF Done: -1664.30057192 Eh
Zero-point correction 0.216116 Eh
Thermal correction to Energy 0.233008 Eh
Thermal correction to Enthalpy 0.233953 Eh
Thermal correction to Gibbs Free Energy 0.167552 Eh
Sum of electronic and zero-point Energies -1664.084456 Eh
Sum of electronic and thermal Energies -1664.067564 Eh
Sum of electronic and thermal Enthalpies -1664.066619 Eh
Sum of electronic and thermal Free Energies -1664.133020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2997 -1.6981 0.0033 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0954 -111.3536 -128.8157 5.0941 -0.0123 0.1640

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