GENERAL INFO

Title: 000109674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85125
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: -958.851261021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8239 2.3735 -0.9013 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2780 -85.2720 -89.8755 0.2866 2.1077 1.8293

JOB |

Energies

Energy Value Units
SCF Done: -958.851228099 Eh
Zero-point correction 0.232127 Eh
Thermal correction to Energy 0.246569 Eh
Thermal correction to Enthalpy 0.247514 Eh
Thermal correction to Gibbs Free Energy 0.190975 Eh
Sum of electronic and zero-point Energies -958.619101 Eh
Sum of electronic and thermal Energies -958.604659 Eh
Sum of electronic and thermal Enthalpies -958.603715 Eh
Sum of electronic and thermal Free Energies -958.660253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8049 -2.2543 1.1965 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7334 -83.5229 -90.3398 0.9436 -0.6518 0.3198

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