GENERAL INFO

Title: 000233981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl2N2O2
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: -1570.97283673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.0661 0.0603 0.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8964 -125.1669 -107.5209 9.6876 1.5177 2.9198

JOB |

Energies

Energy Value Units
SCF Done: -1570.97285901 Eh
Zero-point correction 0.277186 Eh
Thermal correction to Energy 0.294939 Eh
Thermal correction to Enthalpy 0.295883 Eh
Thermal correction to Gibbs Free Energy 0.225992 Eh
Sum of electronic and zero-point Energies -1570.695673 Eh
Sum of electronic and thermal Energies -1570.677920 Eh
Sum of electronic and thermal Enthalpies -1570.676976 Eh
Sum of electronic and thermal Free Energies -1570.746867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 -0.0569 -0.0690 0.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2717 -124.1683 -107.1467 -10.9237 -2.7625 0.4360

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