GENERAL INFO

Title: 000252270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2NO2
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: -1666.68316505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6503 0.8518 0.2176 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6142 -135.6827 -124.5931 -7.5483 -3.1947 1.7201

JOB |

Energies

Energy Value Units
SCF Done: -1666.68317540 Eh
Zero-point correction 0.262566 Eh
Thermal correction to Energy 0.281171 Eh
Thermal correction to Enthalpy 0.282115 Eh
Thermal correction to Gibbs Free Energy 0.212512 Eh
Sum of electronic and zero-point Energies -1666.420609 Eh
Sum of electronic and thermal Energies -1666.402005 Eh
Sum of electronic and thermal Enthalpies -1666.401061 Eh
Sum of electronic and thermal Free Energies -1666.470664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6310 0.9127 0.2054 2.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3631 -136.2840 -124.6033 -8.7478 -3.3143 1.6755

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