GENERAL INFO

Title: 000021637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 1
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: -899.019682759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6974 1.1166 -0.0002 1.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8652 -69.4846 -71.2145 -0.5474 0.0012 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -899.019692785 Eh
Zero-point correction 0.142586 Eh
Thermal correction to Energy 0.153204 Eh
Thermal correction to Enthalpy 0.154149 Eh
Thermal correction to Gibbs Free Energy 0.105326 Eh
Sum of electronic and zero-point Energies -898.877107 Eh
Sum of electronic and thermal Energies -898.866488 Eh
Sum of electronic and thermal Enthalpies -898.865544 Eh
Sum of electronic and thermal Free Energies -898.914367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 -1.1043 0.0006 1.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3873 -69.5379 -71.2146 -0.7438 0.0022 0.0020

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