GENERAL INFO

Title: 000077969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53463
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: -899.037059110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5096 -3.2083 -1.3894 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3521 -66.5361 -73.2473 -6.3385 -3.6927 -3.9322

JOB |

Energies

Energy Value Units
SCF Done: -899.037068867 Eh
Zero-point correction 0.142843 Eh
Thermal correction to Energy 0.153201 Eh
Thermal correction to Enthalpy 0.154145 Eh
Thermal correction to Gibbs Free Energy 0.105528 Eh
Sum of electronic and zero-point Energies -898.894226 Eh
Sum of electronic and thermal Energies -898.883868 Eh
Sum of electronic and thermal Enthalpies -898.882924 Eh
Sum of electronic and thermal Free Energies -898.931541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4013 3.3682 1.2761 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7866 -67.5015 -72.9065 5.4065 2.6852 -3.9504

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