GENERAL INFO

Title: 000249146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2
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: -1725.04974528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4560 1.7719 3.3935 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8785 -158.5655 -150.8514 8.3675 9.5953 -3.6971

JOB |

Energies

Energy Value Units
SCF Done: -1725.04965886 Eh
Zero-point correction 0.314934 Eh
Thermal correction to Energy 0.336385 Eh
Thermal correction to Enthalpy 0.337329 Eh
Thermal correction to Gibbs Free Energy 0.258202 Eh
Sum of electronic and zero-point Energies -1724.734725 Eh
Sum of electronic and thermal Energies -1724.713274 Eh
Sum of electronic and thermal Enthalpies -1724.712330 Eh
Sum of electronic and thermal Free Energies -1724.791457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 1.3366 -3.5740 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1393 -158.0645 -151.3465 -8.1295 13.1175 4.9507

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