GENERAL INFO

Title: 000230582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO2
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: -1049.11005659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4358 -2.5780 -0.0339 2.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0477 -95.5480 -88.8698 -5.0868 1.5230 -0.7084

JOB |

Energies

Energy Value Units
SCF Done: -1049.11010856 Eh
Zero-point correction 0.136727 Eh
Thermal correction to Energy 0.147847 Eh
Thermal correction to Enthalpy 0.148791 Eh
Thermal correction to Gibbs Free Energy 0.098591 Eh
Sum of electronic and zero-point Energies -1048.973382 Eh
Sum of electronic and thermal Energies -1048.962262 Eh
Sum of electronic and thermal Enthalpies -1048.961318 Eh
Sum of electronic and thermal Free Energies -1049.011517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1274 1.5203 -0.0129 2.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0256 -77.1826 -88.9861 12.8813 0.0550 -0.0370

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