GENERAL INFO

Title: 000243217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO
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: -1667.63033765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0047 -5.4268 1.2196 5.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3320 -144.1310 -129.3690 0.5681 4.1900 3.7482

JOB |

Energies

Energy Value Units
SCF Done: -1667.63032746 Eh
Zero-point correction 0.269510 Eh
Thermal correction to Energy 0.288160 Eh
Thermal correction to Enthalpy 0.289104 Eh
Thermal correction to Gibbs Free Energy 0.216784 Eh
Sum of electronic and zero-point Energies -1667.360817 Eh
Sum of electronic and thermal Energies -1667.342167 Eh
Sum of electronic and thermal Enthalpies -1667.341223 Eh
Sum of electronic and thermal Free Energies -1667.413543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 -5.3744 1.7419 5.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0536 -137.3290 -130.3711 5.2284 3.4329 5.5891

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