GENERAL INFO

Title: 000099848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63173
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: -895.588228166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7737 1.3749 -0.1721 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9201 -59.4656 -64.9670 4.4205 0.1327 -0.1886

JOB |

Energies

Energy Value Units
SCF Done: -895.588195478 Eh
Zero-point correction 0.088664 Eh
Thermal correction to Energy 0.097441 Eh
Thermal correction to Enthalpy 0.098385 Eh
Thermal correction to Gibbs Free Energy 0.054411 Eh
Sum of electronic and zero-point Energies -895.499532 Eh
Sum of electronic and thermal Energies -895.490754 Eh
Sum of electronic and thermal Enthalpies -895.489810 Eh
Sum of electronic and thermal Free Energies -895.533784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6274 1.8943 0.0071 5.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9848 -59.7732 -64.9648 2.1631 0.0226 -0.0013

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