GENERAL INFO

Title: 000230717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO2
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: -974.182133437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9741 0.2071 2.0113 4.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6482 -71.2557 -77.8930 -5.5258 1.0056 -8.3350

JOB |

Energies

Energy Value Units
SCF Done: -974.182177254 Eh
Zero-point correction 0.146924 Eh
Thermal correction to Energy 0.158308 Eh
Thermal correction to Enthalpy 0.159252 Eh
Thermal correction to Gibbs Free Energy 0.107413 Eh
Sum of electronic and zero-point Energies -974.035254 Eh
Sum of electronic and thermal Energies -974.023869 Eh
Sum of electronic and thermal Enthalpies -974.022925 Eh
Sum of electronic and thermal Free Energies -974.074764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1464 1.0314 -1.2751 4.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2870 -65.0502 -83.5956 3.4613 3.1180 0.4953

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