GENERAL INFO

Title: 000289364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183447
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: -1663.03374485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0267 -2.2064 -0.1195 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9416 -122.8474 -119.0419 11.2160 -0.5908 -1.6261

JOB |

Energies

Energy Value Units
SCF Done: -1663.03371216 Eh
Zero-point correction 0.193414 Eh
Thermal correction to Energy 0.208929 Eh
Thermal correction to Enthalpy 0.209874 Eh
Thermal correction to Gibbs Free Energy 0.148020 Eh
Sum of electronic and zero-point Energies -1662.840298 Eh
Sum of electronic and thermal Energies -1662.824783 Eh
Sum of electronic and thermal Enthalpies -1662.823839 Eh
Sum of electronic and thermal Free Energies -1662.885692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1231 1.3225 1.5944 3.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3521 -117.5150 -122.5443 -8.1648 -6.4868 -1.2212

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