GENERAL INFO

Title: 000234274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2
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: -1050.32599417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1834 0.0505 -0.6793 5.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8562 -96.7769 -87.0917 0.1772 -2.1052 -0.1201

JOB |

Energies

Energy Value Units
SCF Done: -1050.32600350 Eh
Zero-point correction 0.160142 Eh
Thermal correction to Energy 0.172238 Eh
Thermal correction to Enthalpy 0.173183 Eh
Thermal correction to Gibbs Free Energy 0.119717 Eh
Sum of electronic and zero-point Energies -1050.165862 Eh
Sum of electronic and thermal Energies -1050.153765 Eh
Sum of electronic and thermal Enthalpies -1050.152821 Eh
Sum of electronic and thermal Free Energies -1050.206286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1694 -0.0385 0.7806 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2934 -96.7783 -87.0559 -0.1622 2.3971 -0.0691

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