GENERAL INFO

Title: 000102042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 2 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: -1883.25744920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -5.9076 0.0013 5.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4385 -176.3276 -172.3695 -0.0021 -7.0890 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1883.25739188 Eh
Zero-point correction 0.450813 Eh
Thermal correction to Energy 0.476669 Eh
Thermal correction to Enthalpy 0.477614 Eh
Thermal correction to Gibbs Free Energy 0.388122 Eh
Sum of electronic and zero-point Energies -1882.806579 Eh
Sum of electronic and thermal Energies -1882.780723 Eh
Sum of electronic and thermal Enthalpies -1882.779778 Eh
Sum of electronic and thermal Free Energies -1882.869270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -5.9076 0.0000 5.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9680 -173.1789 -171.8402 -0.0006 -6.1876 -0.0006

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