GENERAL INFO

Title: 000101339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82771
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: -899.045869770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 -3.5192 -0.9971 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8229 -65.7673 -73.9931 11.0053 2.7416 -1.2442

JOB |

Energies

Energy Value Units
SCF Done: -899.045870761 Eh
Zero-point correction 0.143080 Eh
Thermal correction to Energy 0.153597 Eh
Thermal correction to Enthalpy 0.154541 Eh
Thermal correction to Gibbs Free Energy 0.105839 Eh
Sum of electronic and zero-point Energies -898.902791 Eh
Sum of electronic and thermal Energies -898.892274 Eh
Sum of electronic and thermal Enthalpies -898.891330 Eh
Sum of electronic and thermal Free Energies -898.940031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 -3.5350 0.9289 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9429 -66.1940 -74.0543 -12.1736 2.8394 1.6333

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