GENERAL INFO

Title: 000268431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164447
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: -1727.70247543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5199 3.4993 -0.4721 4.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8818 -152.1497 -131.4036 -16.7193 4.0855 11.7295

JOB |

Energies

Energy Value Units
SCF Done: -1727.70244776 Eh
Zero-point correction 0.374025 Eh
Thermal correction to Energy 0.397827 Eh
Thermal correction to Enthalpy 0.398771 Eh
Thermal correction to Gibbs Free Energy 0.315141 Eh
Sum of electronic and zero-point Energies -1727.328423 Eh
Sum of electronic and thermal Energies -1727.304621 Eh
Sum of electronic and thermal Enthalpies -1727.303677 Eh
Sum of electronic and thermal Free Energies -1727.387306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 -3.3498 0.6342 4.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6159 -151.3811 -132.6817 17.6408 -4.8810 12.8470

Report data Creative Commons License
This HTML file Creative Commons License