GENERAL INFO

Title: 000255810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2N2O
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: -1379.26019802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0816 0.0002 0.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8716 -93.3664 -82.4779 -0.0018 1.2694 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1379.26022881 Eh
Zero-point correction 0.212602 Eh
Thermal correction to Energy 0.227175 Eh
Thermal correction to Enthalpy 0.228119 Eh
Thermal correction to Gibbs Free Energy 0.167129 Eh
Sum of electronic and zero-point Energies -1379.047627 Eh
Sum of electronic and thermal Energies -1379.033054 Eh
Sum of electronic and thermal Enthalpies -1379.032110 Eh
Sum of electronic and thermal Free Energies -1379.093100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0816 0.0002 0.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7597 -93.3118 -82.5899 0.0000 1.8242 0.0003

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