GENERAL INFO

Title: 000286301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178611
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: -1049.05562895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4885 1.3458 -4.2482 6.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2693 -84.2670 -86.7226 3.1439 8.7255 1.8478

JOB |

Energies

Energy Value Units
SCF Done: -1049.05562537 Eh
Zero-point correction 0.134510 Eh
Thermal correction to Energy 0.146048 Eh
Thermal correction to Enthalpy 0.146992 Eh
Thermal correction to Gibbs Free Energy 0.095556 Eh
Sum of electronic and zero-point Energies -1048.921115 Eh
Sum of electronic and thermal Energies -1048.909578 Eh
Sum of electronic and thermal Enthalpies -1048.908633 Eh
Sum of electronic and thermal Free Energies -1048.960069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5466 0.8444 4.3148 6.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2923 -83.7754 -88.0007 -7.6073 -6.5371 -0.6046

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