GENERAL INFO

Title: 000234965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N2O3
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: -1873.22008357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 2.4225 2.2688 3.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3778 -159.3156 -162.9305 23.1622 1.5426 8.9787

JOB |

Energies

Energy Value Units
SCF Done: -1873.22015101 Eh
Zero-point correction 0.293654 Eh
Thermal correction to Energy 0.316232 Eh
Thermal correction to Enthalpy 0.317177 Eh
Thermal correction to Gibbs Free Energy 0.238873 Eh
Sum of electronic and zero-point Energies -1872.926497 Eh
Sum of electronic and thermal Energies -1872.903919 Eh
Sum of electronic and thermal Enthalpies -1872.902974 Eh
Sum of electronic and thermal Free Energies -1872.981278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1935 0.8892 -2.9671 3.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4880 -138.6170 -150.6778 -23.1777 4.4461 -17.8095

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