GENERAL INFO

Title: 000273169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17Cl2NO2
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: -1820.08737681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 -2.7676 -1.3523 3.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3201 -151.0081 -144.1217 3.2786 -4.7089 1.3453

JOB |

Energies

Energy Value Units
SCF Done: -1820.08740944 Eh
Zero-point correction 0.303991 Eh
Thermal correction to Energy 0.326906 Eh
Thermal correction to Enthalpy 0.327850 Eh
Thermal correction to Gibbs Free Energy 0.248306 Eh
Sum of electronic and zero-point Energies -1819.783419 Eh
Sum of electronic and thermal Energies -1819.760504 Eh
Sum of electronic and thermal Enthalpies -1819.759560 Eh
Sum of electronic and thermal Free Energies -1819.839103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 2.6380 1.5535 3.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3238 -150.1204 -144.1161 -2.6482 4.7784 1.0421

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