GENERAL INFO

Title: 000289749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl2N
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: -1362.94097973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7923 0.6209 -0.0799 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4297 -96.8516 -92.6193 5.8454 5.7121 0.1685

JOB |

Energies

Energy Value Units
SCF Done: -1362.94094054 Eh
Zero-point correction 0.206989 Eh
Thermal correction to Energy 0.220942 Eh
Thermal correction to Enthalpy 0.221886 Eh
Thermal correction to Gibbs Free Energy 0.165613 Eh
Sum of electronic and zero-point Energies -1362.733951 Eh
Sum of electronic and thermal Energies -1362.719998 Eh
Sum of electronic and thermal Enthalpies -1362.719054 Eh
Sum of electronic and thermal Free Energies -1362.775328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 1.7326 0.1762 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9766 -85.5571 -94.6692 -8.2729 -0.6070 -3.1046

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