GENERAL INFO

Title: 000168048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 3
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: -1660.82604265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9430 -3.0128 -0.0508 4.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6935 -115.1373 -115.0418 0.0171 -7.1460 1.0131

JOB |

Energies

Energy Value Units
SCF Done: -1660.82604302 Eh
Zero-point correction 0.163498 Eh
Thermal correction to Energy 0.178961 Eh
Thermal correction to Enthalpy 0.179905 Eh
Thermal correction to Gibbs Free Energy 0.117700 Eh
Sum of electronic and zero-point Energies -1660.662545 Eh
Sum of electronic and thermal Energies -1660.647082 Eh
Sum of electronic and thermal Enthalpies -1660.646138 Eh
Sum of electronic and thermal Free Energies -1660.708343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6700 -3.3405 -0.0106 4.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4803 -114.1151 -115.1922 4.4960 -7.3879 1.6299

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