GENERAL INFO

Title: 000270971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24Cl2N2
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: -1728.64704150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8945 4.1659 -1.6107 7.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5762 -141.6764 -143.6902 4.4939 -3.0351 0.2767

JOB |

Energies

Energy Value Units
SCF Done: -1728.64702020 Eh
Zero-point correction 0.383409 Eh
Thermal correction to Energy 0.405369 Eh
Thermal correction to Enthalpy 0.406313 Eh
Thermal correction to Gibbs Free Energy 0.329731 Eh
Sum of electronic and zero-point Energies -1728.263612 Eh
Sum of electronic and thermal Energies -1728.241651 Eh
Sum of electronic and thermal Enthalpies -1728.240707 Eh
Sum of electronic and thermal Free Energies -1728.317289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5475 3.2922 1.0017 7.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9981 -140.3911 -143.2238 0.9204 -0.5079 0.4652

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