GENERAL INFO

Title: 000096076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 2 N 1 O 1
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: -1363.18855078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5166 5.3622 0.4432 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2952 -92.1228 -90.0541 4.8940 -1.0242 -2.3641

JOB |

Energies

Energy Value Units
SCF Done: -1363.18852525 Eh
Zero-point correction 0.221498 Eh
Thermal correction to Energy 0.236656 Eh
Thermal correction to Enthalpy 0.237600 Eh
Thermal correction to Gibbs Free Energy 0.176964 Eh
Sum of electronic and zero-point Energies -1362.967028 Eh
Sum of electronic and thermal Energies -1362.951869 Eh
Sum of electronic and thermal Enthalpies -1362.950925 Eh
Sum of electronic and thermal Free Energies -1363.011562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6064 4.6919 0.5132 5.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8356 -89.2802 -90.0725 3.3303 -0.4160 -3.0909

Report data Creative Commons License
This HTML file Creative Commons License