GENERAL INFO

Title: 000221843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130448
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: -1664.28248390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0849 0.1634 0.2457 1.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7884 -128.2736 -118.2424 -3.3229 -7.3093 1.9953

JOB |

Energies

Energy Value Units
SCF Done: -1664.28245762 Eh
Zero-point correction 0.216674 Eh
Thermal correction to Energy 0.234056 Eh
Thermal correction to Enthalpy 0.235000 Eh
Thermal correction to Gibbs Free Energy 0.168318 Eh
Sum of electronic and zero-point Energies -1664.065783 Eh
Sum of electronic and thermal Energies -1664.048402 Eh
Sum of electronic and thermal Enthalpies -1664.047457 Eh
Sum of electronic and thermal Free Energies -1664.114140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 0.2766 -0.2094 1.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4110 -118.2187 -128.9006 -7.6756 1.1270 -0.1289

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