GENERAL INFO

Title: 000220788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl2NO
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: -1363.20292500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3190 0.8381 2.0032 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6297 -89.3597 -90.1533 -2.4234 1.3663 4.3081

JOB |

Energies

Energy Value Units
SCF Done: -1363.20285949 Eh
Zero-point correction 0.221960 Eh
Thermal correction to Energy 0.237113 Eh
Thermal correction to Enthalpy 0.238057 Eh
Thermal correction to Gibbs Free Energy 0.175029 Eh
Sum of electronic and zero-point Energies -1362.980900 Eh
Sum of electronic and thermal Energies -1362.965747 Eh
Sum of electronic and thermal Enthalpies -1362.964802 Eh
Sum of electronic and thermal Free Energies -1363.027830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0269 0.6041 2.3703 3.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9857 -89.7124 -91.3019 -2.5435 0.9444 5.2317

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