GENERAL INFO

Title: 000006945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3229
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: -895.577000990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7841 0.4847 0.0044 5.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3069 -62.0692 -64.9054 -1.8745 0.0123 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -895.576975854 Eh
Zero-point correction 0.090189 Eh
Thermal correction to Energy 0.097598 Eh
Thermal correction to Enthalpy 0.098543 Eh
Thermal correction to Gibbs Free Energy 0.057389 Eh
Sum of electronic and zero-point Energies -895.486787 Eh
Sum of electronic and thermal Energies -895.479377 Eh
Sum of electronic and thermal Enthalpies -895.478433 Eh
Sum of electronic and thermal Free Energies -895.519587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7996 0.2309 -0.0031 5.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2383 -62.7025 -64.9055 3.7775 -0.0116 0.0047

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