GENERAL INFO

Title: 000260213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19Cl2NO2
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: -1707.15396796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9316 -0.5111 -3.0778 5.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1230 -140.5313 -134.8926 -14.5311 -15.4221 1.9284

JOB |

Energies

Energy Value Units
SCF Done: -1707.15379616 Eh
Zero-point correction 0.314115 Eh
Thermal correction to Energy 0.333382 Eh
Thermal correction to Enthalpy 0.334326 Eh
Thermal correction to Gibbs Free Energy 0.262502 Eh
Sum of electronic and zero-point Energies -1706.839681 Eh
Sum of electronic and thermal Energies -1706.820414 Eh
Sum of electronic and thermal Enthalpies -1706.819470 Eh
Sum of electronic and thermal Free Energies -1706.891294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9678 1.7938 -2.4813 5.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8944 -139.9919 -132.6930 -3.0791 -19.9354 -1.4522

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