GENERAL INFO

Title: 000281552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClNO3
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: -1238.33679877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0282 0.9267 -0.0007 2.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4937 -109.9247 -109.7799 15.8612 0.0003 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1238.33679904 Eh
Zero-point correction 0.157923 Eh
Thermal correction to Energy 0.171700 Eh
Thermal correction to Enthalpy 0.172644 Eh
Thermal correction to Gibbs Free Energy 0.116186 Eh
Sum of electronic and zero-point Energies -1238.178876 Eh
Sum of electronic and thermal Energies -1238.165099 Eh
Sum of electronic and thermal Enthalpies -1238.164155 Eh
Sum of electronic and thermal Free Energies -1238.220613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0577 -0.8595 0.0007 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8141 -111.1114 -109.7798 -16.1718 -0.0006 0.0023

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