GENERAL INFO

Title: 000232354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139246
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: -1664.30062716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 1.8320 0.2650 2.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4567 -122.8882 -123.1153 2.2884 4.7089 -0.7512

JOB |

Energies

Energy Value Units
SCF Done: -1664.30065262 Eh
Zero-point correction 0.216236 Eh
Thermal correction to Energy 0.233814 Eh
Thermal correction to Enthalpy 0.234759 Eh
Thermal correction to Gibbs Free Energy 0.167904 Eh
Sum of electronic and zero-point Energies -1664.084416 Eh
Sum of electronic and thermal Energies -1664.066838 Eh
Sum of electronic and thermal Enthalpies -1664.065894 Eh
Sum of electronic and thermal Free Energies -1664.132749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9094 -1.5751 -1.0260 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0155 -121.6692 -123.3572 -1.0231 -5.6474 -0.3136

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