GENERAL INFO

Title: 000265868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166287
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: -1739.20101022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2228 -3.3379 -1.4985 4.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0204 -144.8517 -131.1028 -7.3613 4.7931 -3.7146

JOB |

Energies

Energy Value Units
SCF Done: -1739.20100235 Eh
Zero-point correction 0.206909 Eh
Thermal correction to Energy 0.224139 Eh
Thermal correction to Enthalpy 0.225084 Eh
Thermal correction to Gibbs Free Energy 0.160151 Eh
Sum of electronic and zero-point Energies -1738.994093 Eh
Sum of electronic and thermal Energies -1738.976863 Eh
Sum of electronic and thermal Enthalpies -1738.975919 Eh
Sum of electronic and thermal Free Energies -1739.040851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6149 -3.3365 -0.5990 4.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6804 -143.3812 -132.4065 2.7025 7.4481 -6.0102

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