GENERAL INFO

Title: 000299381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl2NO2
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: -1547.72713940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0950 0.9253 -0.9075 4.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0262 -113.5516 -104.3524 -0.0658 11.2417 -1.0020

JOB |

Energies

Energy Value Units
SCF Done: -1547.72714381 Eh
Zero-point correction 0.155057 Eh
Thermal correction to Energy 0.169109 Eh
Thermal correction to Enthalpy 0.170054 Eh
Thermal correction to Gibbs Free Energy 0.111463 Eh
Sum of electronic and zero-point Energies -1547.572087 Eh
Sum of electronic and thermal Energies -1547.558034 Eh
Sum of electronic and thermal Enthalpies -1547.557090 Eh
Sum of electronic and thermal Free Energies -1547.615681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0693 -1.2070 0.6601 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7625 -113.3765 -102.4384 -2.8632 -10.9072 0.2529

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