GENERAL INFO

Title: 000010777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6387
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: -899.052196554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5962 1.8542 -0.0117 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2359 -71.8471 -74.3635 11.5343 -0.0265 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -899.052169134 Eh
Zero-point correction 0.142642 Eh
Thermal correction to Energy 0.152248 Eh
Thermal correction to Enthalpy 0.153192 Eh
Thermal correction to Gibbs Free Energy 0.106856 Eh
Sum of electronic and zero-point Energies -898.909527 Eh
Sum of electronic and thermal Energies -898.899921 Eh
Sum of electronic and thermal Enthalpies -898.898977 Eh
Sum of electronic and thermal Free Energies -898.945314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 1.8231 0.0126 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3829 -71.7821 -74.3628 -12.1528 -0.0337 -0.0045

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