GENERAL INFO

Title: 000257075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N2O
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: -1456.57544560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 1.5235 -0.1591 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2540 -102.5820 -106.5111 7.2588 -1.8391 0.9960

JOB |

Energies

Energy Value Units
SCF Done: -1456.57541825 Eh
Zero-point correction 0.248433 Eh
Thermal correction to Energy 0.263584 Eh
Thermal correction to Enthalpy 0.264528 Eh
Thermal correction to Gibbs Free Energy 0.203538 Eh
Sum of electronic and zero-point Energies -1456.326985 Eh
Sum of electronic and thermal Energies -1456.311834 Eh
Sum of electronic and thermal Enthalpies -1456.310890 Eh
Sum of electronic and thermal Free Energies -1456.371880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0074 -1.1789 1.1410 1.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7233 -102.0773 -105.0389 -5.3686 7.2142 -2.3499

Report data Creative Commons License
This HTML file Creative Commons License