GENERAL INFO

Title: 000299394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO2
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: -1088.35063352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9578 0.3535 0.3671 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3283 -100.7034 -93.8332 2.1270 -10.0980 -0.1389

JOB |

Energies

Energy Value Units
SCF Done: -1088.35061291 Eh
Zero-point correction 0.164134 Eh
Thermal correction to Energy 0.177186 Eh
Thermal correction to Enthalpy 0.178131 Eh
Thermal correction to Gibbs Free Energy 0.121694 Eh
Sum of electronic and zero-point Energies -1088.186479 Eh
Sum of electronic and thermal Energies -1088.173427 Eh
Sum of electronic and thermal Enthalpies -1088.172482 Eh
Sum of electronic and thermal Free Energies -1088.228919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9663 -0.4317 0.0839 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9905 -100.5993 -92.3050 2.8097 10.2272 0.6806

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