GENERAL INFO

Title: 000256805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl2N2O
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: -1684.89965665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8840 -2.6270 0.4576 3.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0028 -139.0480 -134.4774 -10.8631 -2.0540 -1.9700

JOB |

Energies

Energy Value Units
SCF Done: -1684.89961344 Eh
Zero-point correction 0.282086 Eh
Thermal correction to Energy 0.301316 Eh
Thermal correction to Enthalpy 0.302260 Eh
Thermal correction to Gibbs Free Energy 0.230210 Eh
Sum of electronic and zero-point Energies -1684.617527 Eh
Sum of electronic and thermal Energies -1684.598298 Eh
Sum of electronic and thermal Enthalpies -1684.597354 Eh
Sum of electronic and thermal Free Energies -1684.669403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9612 2.5089 -0.7208 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5295 -139.4734 -134.1806 10.0169 1.5914 -0.9374

Report data Creative Commons License
This HTML file Creative Commons License