GENERAL INFO

Title: 000225527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134554
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: -1363.20309329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8245 -1.5805 -0.3808 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7717 -89.9834 -92.3164 -0.0937 0.2565 -2.5857

JOB |

Energies

Energy Value Units
SCF Done: -1363.20294338 Eh
Zero-point correction 0.221640 Eh
Thermal correction to Energy 0.236792 Eh
Thermal correction to Enthalpy 0.237737 Eh
Thermal correction to Gibbs Free Energy 0.175153 Eh
Sum of electronic and zero-point Energies -1362.981304 Eh
Sum of electronic and thermal Energies -1362.966151 Eh
Sum of electronic and thermal Enthalpies -1362.965207 Eh
Sum of electronic and thermal Free Energies -1363.027790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2461 2.3266 0.4038 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9540 -91.8467 -91.2815 1.8923 0.8297 -3.1969

Report data Creative Commons License
This HTML file Creative Commons License