GENERAL INFO

Title: 000008489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8665
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: -895.588931234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4065 -2.8003 -0.0089 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3095 -59.9233 -64.8723 1.9058 -0.0281 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -895.588919915 Eh
Zero-point correction 0.090388 Eh
Thermal correction to Energy 0.098626 Eh
Thermal correction to Enthalpy 0.099570 Eh
Thermal correction to Gibbs Free Energy 0.056230 Eh
Sum of electronic and zero-point Energies -895.498532 Eh
Sum of electronic and thermal Energies -895.490294 Eh
Sum of electronic and thermal Enthalpies -895.489350 Eh
Sum of electronic and thermal Free Energies -895.532690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8551 3.3606 0.0078 4.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4736 -58.7359 -64.8717 1.4641 0.0274 -0.0119

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