GENERAL INFO

Title: 000289438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2NO2
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: -1663.03791196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8802 0.2986 1.5248 3.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1386 -126.9687 -119.8059 -7.3018 -8.7410 0.1953

JOB |

Energies

Energy Value Units
SCF Done: -1663.03792507 Eh
Zero-point correction 0.193396 Eh
Thermal correction to Energy 0.209816 Eh
Thermal correction to Enthalpy 0.210761 Eh
Thermal correction to Gibbs Free Energy 0.146127 Eh
Sum of electronic and zero-point Energies -1662.844529 Eh
Sum of electronic and thermal Energies -1662.828109 Eh
Sum of electronic and thermal Enthalpies -1662.827164 Eh
Sum of electronic and thermal Free Energies -1662.891798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9445 1.0877 0.9236 3.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8836 -122.4195 -123.1519 -11.6794 -1.2155 3.7238

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