GENERAL INFO

Title: 000253210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2N2O2
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: -1454.33707758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2794 -0.3690 -1.2140 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7859 -103.7900 -97.4517 -1.1637 -3.7149 -12.1870

JOB |

Energies

Energy Value Units
SCF Done: -1454.33709127 Eh
Zero-point correction 0.213888 Eh
Thermal correction to Energy 0.229936 Eh
Thermal correction to Enthalpy 0.230880 Eh
Thermal correction to Gibbs Free Energy 0.166424 Eh
Sum of electronic and zero-point Energies -1454.123203 Eh
Sum of electronic and thermal Energies -1454.107155 Eh
Sum of electronic and thermal Enthalpies -1454.106211 Eh
Sum of electronic and thermal Free Energies -1454.170668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2718 -3.2513 0.4217 3.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1847 -95.3343 -89.8112 8.8460 -5.3210 0.3605

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