GENERAL INFO

Title: 000053843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 2 N 2 O 2
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: -1454.34950088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1685 0.1279 2.9635 4.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5239 -110.2586 -93.2293 0.6425 -3.6400 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -1454.34943730 Eh
Zero-point correction 0.214356 Eh
Thermal correction to Energy 0.230787 Eh
Thermal correction to Enthalpy 0.231732 Eh
Thermal correction to Gibbs Free Energy 0.165537 Eh
Sum of electronic and zero-point Energies -1454.135081 Eh
Sum of electronic and thermal Energies -1454.118650 Eh
Sum of electronic and thermal Enthalpies -1454.117706 Eh
Sum of electronic and thermal Free Energies -1454.183900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7072 -0.0277 2.2576 4.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4489 -110.2764 -91.1645 0.0765 3.7706 0.0290

Report data Creative Commons License
This HTML file Creative Commons License