GENERAL INFO

Title: 000212208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2O2
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: -1837.27954482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2777 1.7006 0.5443 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8237 -151.5606 -150.7518 3.5800 11.3903 2.1843

JOB |

Energies

Energy Value Units
SCF Done: -1837.27955089 Eh
Zero-point correction 0.315163 Eh
Thermal correction to Energy 0.338628 Eh
Thermal correction to Enthalpy 0.339572 Eh
Thermal correction to Gibbs Free Energy 0.257014 Eh
Sum of electronic and zero-point Energies -1836.964388 Eh
Sum of electronic and thermal Energies -1836.940923 Eh
Sum of electronic and thermal Enthalpies -1836.939979 Eh
Sum of electronic and thermal Free Energies -1837.022537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3029 -1.7658 -0.2363 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2574 -149.2796 -152.8776 7.6424 -8.2516 -1.1855

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