GENERAL INFO

Title: 000213913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl2NO
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: -1665.19274264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7641 -3.5617 -3.1997 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4890 -133.2431 -123.7194 1.8205 -2.2298 -2.5472

JOB |

Energies

Energy Value Units
SCF Done: -1665.19268671 Eh
Zero-point correction 0.224824 Eh
Thermal correction to Energy 0.240929 Eh
Thermal correction to Enthalpy 0.241873 Eh
Thermal correction to Gibbs Free Energy 0.178789 Eh
Sum of electronic and zero-point Energies -1664.967863 Eh
Sum of electronic and thermal Energies -1664.951758 Eh
Sum of electronic and thermal Enthalpies -1664.950814 Eh
Sum of electronic and thermal Free Energies -1665.013898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 -4.5990 1.2207 5.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7340 -132.4792 -123.2164 -3.1772 -1.9122 -2.8204

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