GENERAL INFO

Title: 000286463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl2NO2
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: -1740.29126379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7179 0.6811 2.2127 6.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2746 -139.5912 -125.9034 0.9060 2.1557 3.9073

JOB |

Energies

Energy Value Units
SCF Done: -1740.29131326 Eh
Zero-point correction 0.226041 Eh
Thermal correction to Energy 0.244912 Eh
Thermal correction to Enthalpy 0.245856 Eh
Thermal correction to Gibbs Free Energy 0.175165 Eh
Sum of electronic and zero-point Energies -1740.065272 Eh
Sum of electronic and thermal Energies -1740.046401 Eh
Sum of electronic and thermal Enthalpies -1740.045457 Eh
Sum of electronic and thermal Free Energies -1740.116148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6668 -2.4375 0.0266 6.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6019 -124.1486 -140.6351 -4.6353 0.0012 0.0952

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