GENERAL INFO

Title: 000076258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 2
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: -895.669912727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 4.8309 -0.2040 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5564 -65.7101 -64.6044 -0.5391 0.7165 0.1043

JOB |

Energies

Energy Value Units
SCF Done: -895.669896838 Eh
Zero-point correction 0.090500 Eh
Thermal correction to Energy 0.099016 Eh
Thermal correction to Enthalpy 0.099961 Eh
Thermal correction to Gibbs Free Energy 0.055164 Eh
Sum of electronic and zero-point Energies -895.579397 Eh
Sum of electronic and thermal Energies -895.570880 Eh
Sum of electronic and thermal Enthalpies -895.569936 Eh
Sum of electronic and thermal Free Energies -895.614732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9985 -4.8143 -0.0300 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3346 -62.7074 -64.6510 0.0165 -0.2442 -0.1752

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