GENERAL INFO

Title: 000097329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
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: -974.182455091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1502 0.5498 0.4082 3.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8746 -77.7093 -79.7185 13.6969 7.1751 0.6195

JOB |

Energies

Energy Value Units
SCF Done: -974.182519462 Eh
Zero-point correction 0.147551 Eh
Thermal correction to Energy 0.158792 Eh
Thermal correction to Enthalpy 0.159736 Eh
Thermal correction to Gibbs Free Energy 0.108820 Eh
Sum of electronic and zero-point Energies -974.034968 Eh
Sum of electronic and thermal Energies -974.023728 Eh
Sum of electronic and thermal Enthalpies -974.022783 Eh
Sum of electronic and thermal Free Energies -974.073699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2197 -0.1657 -0.0108 3.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3425 -69.8821 -79.7932 13.4180 -0.0090 -0.0137

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