GENERAL INFO

Title: 000276051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9Cl2NO2
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: -1739.18720531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1363 -1.1260 0.2960 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5080 -135.2477 -138.0995 -0.0233 -0.2485 -0.5009

JOB |

Energies

Energy Value Units
SCF Done: -1739.18724190 Eh
Zero-point correction 0.205517 Eh
Thermal correction to Energy 0.222919 Eh
Thermal correction to Enthalpy 0.223863 Eh
Thermal correction to Gibbs Free Energy 0.157874 Eh
Sum of electronic and zero-point Energies -1738.981725 Eh
Sum of electronic and thermal Energies -1738.964323 Eh
Sum of electronic and thermal Enthalpies -1738.963379 Eh
Sum of electronic and thermal Free Energies -1739.029368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 1.2959 0.0013 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0848 -135.3082 -138.1765 -2.2523 0.0148 0.0153

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