GENERAL INFO

Title: 000099724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 3
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: -1164.69594556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 0.3186 -0.7331 1.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4833 -107.6885 -100.9109 -14.2316 -9.3378 8.2721

JOB |

Energies

Energy Value Units
SCF Done: -1164.69595085 Eh
Zero-point correction 0.190825 Eh
Thermal correction to Energy 0.205287 Eh
Thermal correction to Enthalpy 0.206231 Eh
Thermal correction to Gibbs Free Energy 0.147753 Eh
Sum of electronic and zero-point Energies -1164.505126 Eh
Sum of electronic and thermal Energies -1164.490664 Eh
Sum of electronic and thermal Enthalpies -1164.489720 Eh
Sum of electronic and thermal Free Energies -1164.548198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8924 -0.2863 0.7395 1.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8162 -104.6090 -102.1460 16.0349 7.7547 9.6197

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