GENERAL INFO

Title: 000280096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl2NO
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: -1395.22669716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7118 2.5798 0.0003 3.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7752 -93.7273 -90.7483 6.4185 0.0015 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1395.22670748 Eh
Zero-point correction 0.117474 Eh
Thermal correction to Energy 0.127863 Eh
Thermal correction to Enthalpy 0.128807 Eh
Thermal correction to Gibbs Free Energy 0.080551 Eh
Sum of electronic and zero-point Energies -1395.109233 Eh
Sum of electronic and thermal Energies -1395.098845 Eh
Sum of electronic and thermal Enthalpies -1395.097900 Eh
Sum of electronic and thermal Free Energies -1395.146156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2418 -2.1353 -0.0003 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6444 -91.3594 -90.7473 -8.4447 -0.0017 -0.0007

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