GENERAL INFO

Title: 000255086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N2O2
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: -1761.23040763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8678 5.0160 1.0874 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4529 -124.5814 -147.6173 0.6025 -12.4453 0.5643

JOB |

Energies

Energy Value Units
SCF Done: -1761.23048693 Eh
Zero-point correction 0.307980 Eh
Thermal correction to Energy 0.328592 Eh
Thermal correction to Enthalpy 0.329537 Eh
Thermal correction to Gibbs Free Energy 0.254921 Eh
Sum of electronic and zero-point Energies -1760.922507 Eh
Sum of electronic and thermal Energies -1760.901895 Eh
Sum of electronic and thermal Enthalpies -1760.900950 Eh
Sum of electronic and thermal Free Energies -1760.975566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0821 -5.0522 -0.6379 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3657 -128.0279 -144.4922 -0.2518 12.0391 -0.6749

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