GENERAL INFO

Title: 000161925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 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: -958.847400334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3974 2.6348 -0.9387 3.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1918 -81.8024 -85.6788 7.2086 -0.3292 -2.7826

JOB |

Energies

Energy Value Units
SCF Done: -958.847386714 Eh
Zero-point correction 0.234056 Eh
Thermal correction to Energy 0.248256 Eh
Thermal correction to Enthalpy 0.249201 Eh
Thermal correction to Gibbs Free Energy 0.190342 Eh
Sum of electronic and zero-point Energies -958.613331 Eh
Sum of electronic and thermal Energies -958.599130 Eh
Sum of electronic and thermal Enthalpies -958.598186 Eh
Sum of electronic and thermal Free Energies -958.657044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1472 2.7493 0.9492 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3527 -79.9163 -85.7420 -3.9626 0.5073 2.8684

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