GENERAL INFO

Title: 000279984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO2
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: -899.185493938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4001 -0.1110 0.7024 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9312 -62.0143 -71.4890 -0.0802 -1.2547 0.8223

JOB |

Energies

Energy Value Units
SCF Done: -899.185517777 Eh
Zero-point correction 0.158848 Eh
Thermal correction to Energy 0.168468 Eh
Thermal correction to Enthalpy 0.169412 Eh
Thermal correction to Gibbs Free Energy 0.123615 Eh
Sum of electronic and zero-point Energies -899.026670 Eh
Sum of electronic and thermal Energies -899.017050 Eh
Sum of electronic and thermal Enthalpies -899.016105 Eh
Sum of electronic and thermal Free Energies -899.061903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4359 -0.4313 0.0063 4.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6885 -71.5492 -61.9409 -2.2944 0.0216 -0.0034

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