GENERAL INFO

Title: 000239424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23ClN2
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: -1268.06143548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2393 1.2005 0.4300 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0806 -120.6839 -129.4426 2.0546 -4.2577 -1.5599

JOB |

Energies

Energy Value Units
SCF Done: -1268.06139129 Eh
Zero-point correction 0.367440 Eh
Thermal correction to Energy 0.388835 Eh
Thermal correction to Enthalpy 0.389779 Eh
Thermal correction to Gibbs Free Energy 0.312519 Eh
Sum of electronic and zero-point Energies -1267.693952 Eh
Sum of electronic and thermal Energies -1267.672556 Eh
Sum of electronic and thermal Enthalpies -1267.671612 Eh
Sum of electronic and thermal Free Energies -1267.748873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2342 0.9203 -0.9115 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4368 -119.9676 -129.2802 -0.8608 -2.8406 0.1488

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