GENERAL INFO

Title: 000265585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166537
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: -1727.68041675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3883 -3.9137 1.6694 4.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1352 -158.0751 -145.3870 20.1364 -3.1737 7.0455

JOB |

Energies

Energy Value Units
SCF Done: -1727.68042215 Eh
Zero-point correction 0.372121 Eh
Thermal correction to Energy 0.395223 Eh
Thermal correction to Enthalpy 0.396167 Eh
Thermal correction to Gibbs Free Energy 0.317204 Eh
Sum of electronic and zero-point Energies -1727.308301 Eh
Sum of electronic and thermal Energies -1727.285199 Eh
Sum of electronic and thermal Enthalpies -1727.284255 Eh
Sum of electronic and thermal Free Energies -1727.363219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 -4.2080 0.1467 4.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1318 -159.0749 -141.9661 21.9971 4.2022 1.3175

Report data Creative Commons License
This HTML file Creative Commons License