GENERAL INFO

Title: 000212226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2N2O2
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: -1682.62813080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8293 -5.4307 2.9475 6.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9756 -129.5441 -127.1907 -19.5767 -2.5600 -2.9630

JOB |

Energies

Energy Value Units
SCF Done: -1682.62814763 Eh
Zero-point correction 0.243594 Eh
Thermal correction to Energy 0.264384 Eh
Thermal correction to Enthalpy 0.265329 Eh
Thermal correction to Gibbs Free Energy 0.190006 Eh
Sum of electronic and zero-point Energies -1682.384554 Eh
Sum of electronic and thermal Energies -1682.363763 Eh
Sum of electronic and thermal Enthalpies -1682.362819 Eh
Sum of electronic and thermal Free Energies -1682.438141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0157 -5.0783 3.4710 6.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6171 -132.3848 -127.0261 -20.1523 -0.1893 -1.5390

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