GENERAL INFO

Title: 000285772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24Cl2N2O
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: -1727.72099443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2132 0.2702 2.4892 3.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7452 -153.3458 -151.7332 -4.6267 -20.7096 0.6905

JOB |

Energies

Energy Value Units
SCF Done: -1727.72091753 Eh
Zero-point correction 0.374481 Eh
Thermal correction to Energy 0.396453 Eh
Thermal correction to Enthalpy 0.397397 Eh
Thermal correction to Gibbs Free Energy 0.320082 Eh
Sum of electronic and zero-point Energies -1727.346436 Eh
Sum of electronic and thermal Energies -1727.324464 Eh
Sum of electronic and thermal Enthalpies -1727.323520 Eh
Sum of electronic and thermal Free Energies -1727.400835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 0.5239 1.9794 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4901 -153.6367 -143.8627 1.7880 17.8262 -0.5087

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