GENERAL INFO

Title: 000239046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2N2O2
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: -1569.75601316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 0.0031 -3.8231 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1683 -119.4172 -105.2798 10.7456 -0.0131 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1569.75600686 Eh
Zero-point correction 0.255806 Eh
Thermal correction to Energy 0.273243 Eh
Thermal correction to Enthalpy 0.274187 Eh
Thermal correction to Gibbs Free Energy 0.208959 Eh
Sum of electronic and zero-point Energies -1569.500201 Eh
Sum of electronic and thermal Energies -1569.482764 Eh
Sum of electronic and thermal Enthalpies -1569.481820 Eh
Sum of electronic and thermal Free Energies -1569.547048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.0038 3.8230 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8908 -121.6940 -104.7305 -11.4102 0.0059 -0.0033

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